4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid

C15H13FO2S — CID 80557072

IUPAC4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1ccccc1CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H13FO2S/c1-10-4-2-3-5-12(10)9-19-14-8-11(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCMWSAKQMJOVEGV-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.12
Rot. Bonds4

About 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid

4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid (PubChem CID 80557072) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
PubChem CID80557072
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
SMILESCc1ccccc1CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H13FO2S/c1-10-4-2-3-5-12(10)9-19-14-8-11(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCMWSAKQMJOVEGV-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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Related Compounds

3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid (CID 80557072) is 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid is Cc1ccccc1CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid?
The InChIKey is CMWSAKQMJOVEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-10-4-2-3-5-12(10)9-19-14-8-11(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid?
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic 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-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 80557072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).