2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid

C18H14O5S — CID 67107847

IUPAC2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccoc2)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14O5S/c19-18(20)16-8-4-7-15(13-9-10-23-11-13)17(16)12-24(21,22)14-5-2-1-3-6-14/h1-11H,12H2,(H,19,20)
InChIKeyFKVNEQIILSHUQR-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.62
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid

2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid (PubChem CID 67107847) has the molecular formula C18H14O5S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
PubChem CID67107847
Molecular FormulaC18H14O5S
Molecular Weight342.37 g/mol
Exact Mass342.06
IUPAC Name2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ccoc2)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14O5S/c19-18(20)16-8-4-7-15(13-9-10-23-11-13)17(16)12-24(21,22)14-5-2-1-3-6-14/h1-11H,12H2,(H,19,20)
InChIKeyFKVNEQIILSHUQR-UHFFFAOYSA-N
XLogP3.62
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
CID 67107846
2-(benzenesulfonylmethyl)benzene-1,3-dicarboxylic acid
CID 174672020
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
CID 123656338
2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
CID 67107665
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
CID 52913531
3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan
CID 141296192
3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
CID 52913053
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
3-(2-methylsulfonylphenyl)furan
CID 173345418
tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655478
methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
CID 67107512
3-(2-ethylphenyl)furan
CID 146186542

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid (CID 67107847) is 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid is O=C(O)c1cccc(-c2ccoc2)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
The InChIKey is FKVNEQIILSHUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S/c19-18(20)16-8-4-7-15(13-9-10-23-11-13)17(16)12-24(21,22)14-5-2-1-3-6-14/h1-11H,12H2,(H,19,20).
What are the key properties of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid?
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid has a molecular weight of 342.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid is sourced from PubChem (CID 67107847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).