3,4-Difluorobenzenesulfonyl chloride

• CAS: 145758-05-0
• Catalog Number: ACM145758050
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 212.60
• Molecular Formula: C₆H₃ClF₂O₂S
• Synonyms: 555916_ALDRICH, 3,4-Difluorobenzenesulfonyl chloride, ALBB-000990, ALD-N000078, JRD-1791, 3,4-Difluorobenzenesulphonyl chloride, 145758-05-0
• IUPAC Name: 3,4-difluorobenzenesulfonyl chloride
• Canonical SMILES: C1=CC(=C(C=C1S(=O)(=O)Cl)F)F
• InChI Key: FSGLUBQENACWCC-UHFFFAOYSA-N
• Boiling Point: 105ºC (15 torr)
• Flash Point: 109.9ºC
• Density: 1.586
• Exact Mass: 211.95100
• Hazard Statements: H315-H319
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Packing Group: II
• RIDADR: NONH for all modes of transport
• Safety Description: S26-S36/37/39-S45
• Symbol: GHS07
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 3,4-Difluorobenzenesulfonyl chloride?

The molecular formula is C6H3ClF2O2S.

What is the molecular weight of 3,4-Difluorobenzenesulfonyl chloride?

The molecular weight is 212.60 g/mol.

What is the IUPAC name of 3,4-Difluorobenzenesulfonyl chloride?

The IUPAC name is 3,4-difluorobenzenesulfonyl chloride.

What is the InChIKey of 3,4-Difluorobenzenesulfonyl chloride?

The InChIKey is FSGLUBQENACWCC-UHFFFAOYSA-N.

What is the Canonical SMILES of 3,4-Difluorobenzenesulfonyl chloride?

The Canonical SMILES is C1=CC(=C(C=C1S(=O)(=O)Cl)F)F.

What is the CAS number of 3,4-Difluorobenzenesulfonyl chloride?

The CAS number is 145758-05-0.

How many hydrogen bond acceptor counts are there in 3,4-Difluorobenzenesulfonyl chloride?

There are 4 hydrogen bond acceptor counts.

What is the topological polar surface area of 3,4-Difluorobenzenesulfonyl chloride?

The topological polar surface area is 42.5 Å2.

How many heavy atoms are there in the molecule of 3,4-Difluorobenzenesulfonyl chloride?

There are 12 heavy atoms.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 367-11-3

• 145758-05-0

Reference: [1]Lee, Kyuchul; Jeon, Jun Woo; Maeng, Bo Mi; Huh, Kang Moo; Chan Won, Jong; Yoo, Youngjae; Kim, Yong Seok; Kim, Byoung Gak
[RSC Advances, 2016, vol. 6, # 74, p. 70320 - 70325]
[2]Pal, Manojit; Madan, Manjula; Padakanti, Srinivas; Pattabiraman, Vijaya R.; Kalleda, Srinivas; Vanguri, Akhila; Mullangi, Ramesh; Mamidi, N. V. S. Rao; Casturi, Seshagiri R.; Malde, Alpeshkumar; Gopalakrishnan; Yeleswarapu, Koteswar R.
[Journal of Medicinal Chemistry, 2003, vol. 46, # 19, p. 3975 - 3984]
[3]Current Patent Assignee: PFIZER INC - WO2008/75152, 2008, A1
Location in patent: Page/Page column 33-34
[4]Shepard; Graham; Hudcosky; Michelson; Scholz; Schwam; Smith; Sondey; Strohmaier; Smith; Sugrue
[Journal of Medicinal Chemistry, 1991, vol. 34, # 10, p. 3098 - 3105]

Downstream Synthesis Route 1

• 145758-05-0

• 108966-71-8

Reference: [1] Patent: WO2008/75152, 2008, A1, . Location in patent: Page/Page column 33; 34

Downstream Synthesis Route 2

• 145758-05-0

• 108966-71-8

Reference: [1]Patent: WO2008/75152,2008,A1 .Location in patent: Page/Page column 33; 34

Downstream Synthesis Route 3

• 145758-05-0
• 124-40-3

• 888681-56-9

Reference: [1]Patent: WO2008/75152,2008,A1 .Location in patent: Page/Page column 33; 34
[2]Journal of Medicinal Chemistry,2003,vol. 46,p. 3975 - 3984
[3]Journal of Medicinal Chemistry,1991,vol. 34,p. 3098 - 3105

* For details of the synthesis route, please refer to the original source to ensure accuracy.