4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid

C14H11ClO2S — CID 81294140

IUPAC4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
SMILESCc1cc(Sc2cccc(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C14H11ClO2S/c1-9-7-12(5-6-13(9)14(16)17)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17)
InChIKeyWYHVCJMWYASEMY-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.50
Rot. Bonds3

About 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid

4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid (PubChem CID 81294140) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
PubChem CID81294140
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid
SMILESCc1cc(Sc2cccc(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C14H11ClO2S/c1-9-7-12(5-6-13(9)14(16)17)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17)
InChIKeyWYHVCJMWYASEMY-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
[4-(3-chlorophenyl)sulfanylphenyl]-phenylmethanone
CID 70168814
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
CID 113423339
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
(2-methyl-4-phenylsulfanylphenyl)-phenylmethanone
CID 141421522
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
2-(3-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 63673346
2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 112736361
2-acetyl-4-(3-acetyl-4-carboxyphenyl)sulfanylbenzoic acid
CID 139637817

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid (CID 81294140) is 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid is Cc1cc(Sc2cccc(Cl)c2)ccc1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid?
The InChIKey is WYHVCJMWYASEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c1-9-7-12(5-6-13(9)14(16)17)18-11-4-2-3-10(15)8-11/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid?
4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid has a molecular weight of 278.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 81294140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).