2-[1-(benzenesulfonyl)ethyl]benzoic acid

C15H14O4S — CID 5232707

IUPAC2-[1-(benzenesulfonyl)ethyl]benzoic acid
SMILESCC(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14O4S/c1-11(13-9-5-6-10-14(13)15(16)17)20(18,19)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)
InChIKeyHYUJFNONZCHBQX-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.92
Rot. Bonds4

About 2-[1-(benzenesulfonyl)ethyl]benzoic acid

2-[1-(benzenesulfonyl)ethyl]benzoic acid (PubChem CID 5232707) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)ethyl]benzoic acid
PubChem CID5232707
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-[1-(benzenesulfonyl)ethyl]benzoic acid
SMILESCC(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14O4S/c1-11(13-9-5-6-10-14(13)15(16)17)20(18,19)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17)
InChIKeyHYUJFNONZCHBQX-UHFFFAOYSA-N
XLogP2.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid
CID 68970810
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
benzenesulfonic acid;phthalic acid
CID 175224750
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384
phthalic acid;hydrobromide
CID 71236392
1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
CID 59596750
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-(1-tert-butylsulfanylethyl)benzoic acid
CID 175442834
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494
dilithium;hydride;phthalic acid
CID 173011412
1-bromoethylsulfonylbenzene
CID 13411545

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)ethyl]benzoic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)ethyl]benzoic acid (CID 5232707) is 2-[1-(benzenesulfonyl)ethyl]benzoic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)ethyl]benzoic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)ethyl]benzoic acid is CC(c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)ethyl]benzoic acid?
The InChIKey is HYUJFNONZCHBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-11(13-9-5-6-10-14(13)15(16)17)20(18,19)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17).
What are the key properties of 2-[1-(benzenesulfonyl)ethyl]benzoic acid?
2-[1-(benzenesulfonyl)ethyl]benzoic acid has a molecular weight of 290.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)ethyl]benzoic acid is sourced from PubChem (CID 5232707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).