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

C18H15ClO5S — CID 67107846

IUPAC2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccoc2)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14O5S.ClH/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);1H
InChIKeyGNBKEWMJIVWCJS-UHFFFAOYSA-N
MW378.83 g/mol
LogP4.04
Rot. Bonds5

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

2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride (PubChem CID 67107846) has the molecular formula C18H15ClO5S and a molecular weight of 378.83 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
PubChem CID67107846
Molecular FormulaC18H15ClO5S
Molecular Weight378.83 g/mol
Exact Mass378.03
IUPAC Name2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2ccoc2)c1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14O5S.ClH/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);1H
InChIKeyGNBKEWMJIVWCJS-UHFFFAOYSA-N
XLogP4.04
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
CID 67107847
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;hydrochloride?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride (CID 67107846) is 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(-c2ccoc2)c1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride?
The InChIKey is GNBKEWMJIVWCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5S.ClH/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);1H.
What are the key properties of 2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride?
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride has a molecular weight of 378.83 g/mol, XLogP of 4.04, 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;hydrochloride is sourced from PubChem (CID 67107846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).