3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid

C12H9FO3S — CID 43131920

IUPAC3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccccc1F
InChIInChI=1S/C12H9FO3S/c13-9-3-1-2-4-10(9)17-7-8-5-6-16-11(8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeySKLJOLIJIJTYCL-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.41
Rot. Bonds4

About 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid

3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43131920) has the molecular formula C12H9FO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43131920
Molecular FormulaC12H9FO3S
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Name3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccccc1F
InChIInChI=1S/C12H9FO3S/c13-9-3-1-2-4-10(9)17-7-8-5-6-16-11(8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeySKLJOLIJIJTYCL-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-fluorophenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 55215048
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61319252
3-[(3-chloro-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244556
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
2-[(2-methoxycarbonylfuran-3-yl)methylsulfanyl]benzoic acid
CID 43244839
3-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43132063
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
3-(2-hydroxyethylsulfanylmethyl)furan-2-carboxylic acid
CID 43617356
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 43131920) is 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1occc1CSc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is SKLJOLIJIJTYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3S/c13-9-3-1-2-4-10(9)17-7-8-5-6-16-11(8)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic 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 3-[(2-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).