2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid

C14H8ClNO2S — CID 60678540

IUPAC2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1c(Cl)cccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H8ClNO2S/c15-11-5-3-7-13(10(11)8-16)19-12-6-2-1-4-9(12)14(17)18/h1-7H,(H,17,18)
InChIKeyZCOAKBWGLCLZFA-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.06
Rot. Bonds3

About 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid

2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid (PubChem CID 60678540) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
PubChem CID60678540
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1c(Cl)cccc1Sc1ccccc1C(=O)O
InChIInChI=1S/C14H8ClNO2S/c15-11-5-3-7-13(10(11)8-16)19-12-6-2-1-4-9(12)14(17)18/h1-7H,(H,17,18)
InChIKeyZCOAKBWGLCLZFA-UHFFFAOYSA-N
XLogP4.06
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-chloro-6-(2-fluorophenyl)sulfanylbenzonitrile
CID 60677671
2-(3-chloro-2-cyanophenyl)sulfanylpyridine-4-carboxylic acid
CID 55078992
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770602
5-amino-4-(2-carboxyphenyl)sulfanyl-2-chlorobenzoic acid
CID 126719591
2-cyano-3-nitrososulfanylbenzoic acid
CID 89252941
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949
2-(2-amino-4-chloro-5-hydroxyphenyl)sulfanylbenzoic acid
CID 14126435
2-chloro-6-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzonitrile
CID 155534791
methyl 3-chloro-2-cyanobenzoate
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2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid?
The IUPAC name of 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid (CID 60678540) is 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid is N#Cc1c(Cl)cccc1Sc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid?
The InChIKey is ZCOAKBWGLCLZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-11-5-3-7-13(10(11)8-16)19-12-6-2-1-4-9(12)14(17)18/h1-7H,(H,17,18).
What are the key properties of 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid?
2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid has a molecular weight of 289.74 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 60678540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).