3-(2-methylbutylsulfonyl)benzoic acid

C12H16O4S — CID 55037276

IUPAC3-(2-methylbutylsulfonyl)benzoic acid
SMILESCCC(C)CS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-3-9(2)8-17(15,16)11-6-4-5-10(7-11)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKeyOOFDSXWULXOBGU-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.20
Rot. Bonds5

About 3-(2-methylbutylsulfonyl)benzoic acid

3-(2-methylbutylsulfonyl)benzoic acid (PubChem CID 55037276) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(2-methylbutylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methylbutylsulfonyl)benzoic acid
PubChem CID55037276
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(2-methylbutylsulfonyl)benzoic acid
SMILESCCC(C)CS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-3-9(2)8-17(15,16)11-6-4-5-10(7-11)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKeyOOFDSXWULXOBGU-UHFFFAOYSA-N
XLogP2.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylbutylsulfonyl)benzoic acid 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

3-[2-(2-methylbutylsulfanyl)ethylsulfonyl]benzoic acid
CID 107760827
3-heptylsulfonylbenzoic acid
CID 43322983
3-butylsulfonylbenzoic acid
CID 43140519
3-[2-(1-hydroxypropan-2-ylsulfanyl)ethylsulfonyl]benzoic acid
CID 113373975
3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64552719
CID 87378552
CID 87378552
benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)
CID 70538106
methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
3-(heptan-2-ylsulfamoyl)benzoic acid
CID 43398472
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65034105
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutylsulfonyl)benzoic acid?
The IUPAC name of 3-(2-methylbutylsulfonyl)benzoic acid (CID 55037276) is 3-(2-methylbutylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(2-methylbutylsulfonyl)benzoic acid?
The canonical SMILES for 3-(2-methylbutylsulfonyl)benzoic acid is CCC(C)CS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methylbutylsulfonyl)benzoic acid?
The InChIKey is OOFDSXWULXOBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-9(2)8-17(15,16)11-6-4-5-10(7-11)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-methylbutylsulfonyl)benzoic acid?
3-(2-methylbutylsulfonyl)benzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutylsulfonyl)benzoic acid is sourced from PubChem (CID 55037276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).