4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid

C15H13FO2S — CID 70009168

IUPAC4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid
SMILESCc1cc(CSc2ccc(F)cc2)ccc1C(=O)O
InChIInChI=1S/C15H13FO2S/c1-10-8-11(2-7-14(10)15(17)18)9-19-13-5-3-12(16)4-6-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyOPBWMZQDQOKAJF-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.12
Rot. Bonds4

About 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid

4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid (PubChem CID 70009168) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid
PubChem CID70009168
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid
SMILESCc1cc(CSc2ccc(F)cc2)ccc1C(=O)O
InChIInChI=1S/C15H13FO2S/c1-10-8-11(2-7-14(10)15(17)18)9-19-13-5-3-12(16)4-6-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyOPBWMZQDQOKAJF-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid (CID 70009168) is 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid is Cc1cc(CSc2ccc(F)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
The InChIKey is OPBWMZQDQOKAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-10-8-11(2-7-14(10)15(17)18)9-19-13-5-3-12(16)4-6-13/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid?
4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid has a molecular weight of 276.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfanylmethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70009168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).