2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid

C15H9ClFNO2S — CID 107114002

IUPAC2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESN#Cc1cccc(CSc2ccc(Cl)c(C(=O)O)c2)c1F
InChIInChI=1S/C15H9ClFNO2S/c16-13-5-4-11(6-12(13)15(19)20)21-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8H2,(H,19,20)
InChIKeyRLAOWCLWESOITP-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.34
Rot. Bonds4

About 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid

2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 107114002) has the molecular formula C15H9ClFNO2S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
PubChem CID107114002
Molecular FormulaC15H9ClFNO2S
Molecular Weight321.76 g/mol
Exact Mass321.00
IUPAC Name2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESN#Cc1cccc(CSc2ccc(Cl)c(C(=O)O)c2)c1F
InChIInChI=1S/C15H9ClFNO2S/c16-13-5-4-11(6-12(13)15(19)20)21-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8H2,(H,19,20)
InChIKeyRLAOWCLWESOITP-UHFFFAOYSA-N
XLogP4.34
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119844
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
3-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid (CID 107114002) is 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid is N#Cc1cccc(CSc2ccc(Cl)c(C(=O)O)c2)c1F.
What is the InChIKey of 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is RLAOWCLWESOITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO2S/c16-13-5-4-11(6-12(13)15(19)20)21-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8H2,(H,19,20).
What are the key properties of 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 321.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 107114002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).