3-[(tert-Butylamino)sulfonyl]-4-chlorobenzoic acid

• CAS: 70714-74-8
• Catalog Number: ACM70714748
• Category: Amines
• Molecular Weight: 291.75
• Molecular Formula: C₁₁H₁₃NO₃
• Synonyms: EINECS 274-803-1, CID116831, Bis(1,1-dimethyl-2-phenylethyl) oxalate, Bis(1,1-dimethyl-2-phenylethyl) ethanedioate, Ethanedioic acid, bis(1,1-dimethyl-2-phenylethyl) ester, Ethanedioic acid, 1,2-bis(1,1-dimethyl-2-phenylethyl) ester, 70714-74-8
• IUPAC Name: bis(2-methyl-1-phenylpropan-2-yl) oxalate
• Canonical SMILES: CC(C)(CC1=CC=CC=C1)OC(=O)C(=O)OC(C)(C)CC2=CC=CC=C2
• InChI Key: JNQGUZHCDNTTRD-UHFFFAOYSA-N
• Boiling Point: 455ºC at 760 mmHg
• Flash Point: 196ºC
• Density: 1.1g/cm³
• EC Number: 274-803-1
• Exact Mass: 354.18300
• Hazard Statements: H315-H319-H335
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• RIDADR: NONH for all modes of transport
• Symbol: GHS07

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C11H14ClNO4S.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 3-(tert-butylsulfamoyl)-4-chlorobenzoic acid.

What is the InChIKey of the compound?

The InChIKey of the compound is CICPHGOQDCGVPX-UHFFFAOYSA-N.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 2.

What is the exact mass of the compound?

The exact mass of the compound is 291.0332068 g/mol.

How many hydrogen bond acceptor counts does the compound have?

The compound has 5 hydrogen bond acceptor counts.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 91.8 Ų.

How many rotatable bond counts does the compound have?

The compound has 4 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.