2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid

C15H10FNO2S — CID 17497749

IUPAC2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESN#Cc1ccc(CSc2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H10FNO2S/c16-13-7-10(8-17)5-6-11(13)9-20-14-4-2-1-3-12(14)15(18)19/h1-7H,9H2,(H,18,19)
InChIKeyPVTGBYHWURUNDZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.69
Rot. Bonds4

About 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid

2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 17497749) has the molecular formula C15H10FNO2S and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
PubChem CID17497749
Molecular FormulaC15H10FNO2S
Molecular Weight287.32 g/mol
Exact Mass287.04
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESN#Cc1ccc(CSc2ccccc2C(=O)O)c(F)c1
InChIInChI=1S/C15H10FNO2S/c16-13-7-10(8-17)5-6-11(13)9-20-14-4-2-1-3-12(14)15(18)19/h1-7H,9H2,(H,18,19)
InChIKeyPVTGBYHWURUNDZ-UHFFFAOYSA-N
XLogP3.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid (CID 17497749) is 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid is N#Cc1ccc(CSc2ccccc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is PVTGBYHWURUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2S/c16-13-7-10(8-17)5-6-11(13)9-20-14-4-2-1-3-12(14)15(18)19/h1-7H,9H2,(H,18,19).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid?
2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 17497749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).