4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid

C12H9FO3S — CID 83172369

IUPAC4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccoc2)c1
InChIInChI=1S/C12H9FO3S/c13-10-2-1-9(12(14)15)5-11(10)17-7-8-3-4-16-6-8/h1-6H,7H2,(H,14,15)
InChIKeyNMUCPRBLRMBSJX-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.41
Rot. Bonds4

About 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid

4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid (PubChem CID 83172369) has the molecular formula C12H9FO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
PubChem CID83172369
Molecular FormulaC12H9FO3S
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Name4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(SCc2ccoc2)c1
InChIInChI=1S/C12H9FO3S/c13-10-2-1-9(12(14)15)5-11(10)17-7-8-3-4-16-6-8/h1-6H,7H2,(H,14,15)
InChIKeyNMUCPRBLRMBSJX-UHFFFAOYSA-N
XLogP3.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[(5-bromothiophen-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557152
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
4-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoic acid
CID 80554638
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-fluoro-3-[(2-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555186

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid (CID 83172369) is 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(F)c(SCc2ccoc2)c1.
What is the InChIKey of 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid?
The InChIKey is NMUCPRBLRMBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3S/c13-10-2-1-9(12(14)15)5-11(10)17-7-8-3-4-16-6-8/h1-6H,7H2,(H,14,15).
What are the key properties of 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid?
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 83172369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).