4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid

C14H8ClNO2S — CID 91876810

IUPAC4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
SMILESN#Cc1cc(Sc2ccc(Cl)cc2)ccc1C(=O)O
InChIInChI=1S/C14H8ClNO2S/c15-10-1-3-11(4-2-10)19-12-5-6-13(14(17)18)9(7-12)8-16/h1-7H,(H,17,18)
InChIKeyNKWDPGAZHVQLCS-UHFFFAOYSA-N
MW289.74 g/mol
LogP4.06
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid

4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid (PubChem CID 91876810) has the molecular formula C14H8ClNO2S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
PubChem CID91876810
Molecular FormulaC14H8ClNO2S
Molecular Weight289.74 g/mol
Exact Mass289.00
IUPAC Name4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
SMILESN#Cc1cc(Sc2ccc(Cl)cc2)ccc1C(=O)O
InChIInChI=1S/C14H8ClNO2S/c15-10-1-3-11(4-2-10)19-12-5-6-13(14(17)18)9(7-12)8-16/h1-7H,(H,17,18)
InChIKeyNKWDPGAZHVQLCS-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

2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
5-(4-chlorophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877020
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
4-(3-cyano-4-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878776
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
CID 107059311
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
2-cyano-4-nitrobenzoic acid
CID 14468708
4-(3,4-dicarboxyphenyl)sulfanylphthalic acid;molecular hydrogen
CID 175195962
5-(4-cyanophenyl)sulfanyl-2-ethylbenzoic acid
CID 91878497

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid (CID 91876810) is 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid is N#Cc1cc(Sc2ccc(Cl)cc2)ccc1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid?
The InChIKey is NKWDPGAZHVQLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2S/c15-10-1-3-11(4-2-10)19-12-5-6-13(14(17)18)9(7-12)8-16/h1-7H,(H,17,18).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid?
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic 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 4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid is sourced from PubChem (CID 91876810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).