3-butan-2-ylsulfonyl-4-methylbenzoic acid

C12H16O4S — CID 43140818

IUPAC3-butan-2-ylsulfonyl-4-methylbenzoic acid
SMILESCCC(C)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H16O4S/c1-4-9(3)17(15,16)11-7-10(12(13)14)6-5-8(11)2/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyQCFKEXWCJVUFPT-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.27
Rot. Bonds4

About 3-butan-2-ylsulfonyl-4-methylbenzoic acid

3-butan-2-ylsulfonyl-4-methylbenzoic acid (PubChem CID 43140818) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-butan-2-ylsulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-butan-2-ylsulfonyl-4-methylbenzoic acid
PubChem CID43140818
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-butan-2-ylsulfonyl-4-methylbenzoic acid
SMILESCCC(C)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H16O4S/c1-4-9(3)17(15,16)11-7-10(12(13)14)6-5-8(11)2/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyQCFKEXWCJVUFPT-UHFFFAOYSA-N
XLogP2.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-ylsulfonyl-4-methylbenzoic 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-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
N-butan-2-yl-4-methyl-3-sulfamoylbenzamide
CID 60681995
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-butan-2-ylsulfonyl-4-methylbenzoic acid (CID 43140818) is 3-butan-2-ylsulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-butan-2-ylsulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-butan-2-ylsulfonyl-4-methylbenzoic acid is CCC(C)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-butan-2-ylsulfonyl-4-methylbenzoic acid?
The InChIKey is QCFKEXWCJVUFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-4-9(3)17(15,16)11-7-10(12(13)14)6-5-8(11)2/h5-7,9H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-butan-2-ylsulfonyl-4-methylbenzoic acid?
3-butan-2-ylsulfonyl-4-methylbenzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 43140818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).