4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid

C13H12O5S — CID 58409599

IUPAC4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCc2ccco2)cc1
InChIInChI=1S/C13H12O5S/c14-13(15)10-3-5-12(6-4-10)19(16,17)9-7-11-2-1-8-18-11/h1-6,8H,7,9H2,(H,14,15)
InChIKeyJBSXFDLTTHASFI-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.99
Rot. Bonds5

About 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid

4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid (PubChem CID 58409599) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid
PubChem CID58409599
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCc2ccco2)cc1
InChIInChI=1S/C13H12O5S/c14-13(15)10-3-5-12(6-4-10)19(16,17)9-7-11-2-1-8-18-11/h1-6,8H,7,9H2,(H,14,15)
InChIKeyJBSXFDLTTHASFI-UHFFFAOYSA-N
XLogP1.99
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(furan-2-yl)ethanesulfonamide
CID 174885550
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
3-[2-(benzenesulfonyl)ethyl]-N-(furan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133730
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
4-[acetyl(furan-2-ylmethyl)amino]benzoic acid
CID 39359965
4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 23857762
N-(furan-2-ylmethyl)-4-sulfamoylbenzamide
CID 10356308
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596
N-[4-(furan-2-yl)butan-2-yl]-4-(methylsulfamoyl)benzamide
CID 18162608
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
CID 107264676

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid (CID 58409599) is 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCc2ccco2)cc1.
What is the InChIKey of 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid?
The InChIKey is JBSXFDLTTHASFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c14-13(15)10-3-5-12(6-4-10)19(16,17)9-7-11-2-1-8-18-11/h1-6,8H,7,9H2,(H,14,15).
What are the key properties of 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid?
4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 58409599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).