2-[3-[4-(Methylthio)benzoyl]phenyl]propionic acid

CAS

94292-03-2

Catalog Number

ACM94292032

Category

Other Products

Molecular Weight

300.372140 [g/mol]

Molecular Formula

C₁₇H₁₆O₃S

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 304-932-1, CID3024295, 2-(3-(4-(Methylthio)benzoyl)phenyl)propionic acid, 94292-03-2

IUPAC Name

2-[3-(4-methylsulfanylbenzoyl)phenyl]propanoic acid

Canonical SMILES

CC(C1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)SC)C(=O)O

InChI Key

UFDXUEHTMZBRTA-UHFFFAOYSA-N

Boiling Point

493.3ºC at 760mmHg

Flash Point

252.1ºC

Density

1.26g/cm³

EC Number

304-932-1

Exact Mass

300.08200

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound?

The molecular formula of the compound is C17H16O3S.

What is the molecular weight of the compound?

The molecular weight of the compound is 300.4 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 2-[3-(4-methylsulfanylbenzoyl)phenyl]propanoic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C17H16O3S/c1-11(17(19)20)13-4-3-5-14(10-13)16(18)12-6-8-15(21-2)9-7-12/h3-11H,1-2H3,(H,19,20).

What is the InChIKey of the compound?

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

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC(C1=CC(=CC=C1)C(=O)C2=CC=C(C=C2)SC)C(=O)O.

What is the CAS number of the compound?

The CAS number of the compound is 94292-03-2.

What is the XLogP3 value of the compound?

The XLogP3 value of the compound is 3.6.

How many hydrogen bond acceptors are present in the compound?

There are 4 hydrogen bond acceptors present in the compound.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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