3-(butylsulfonylmethyl)benzoic acid

C12H16O4S — CID 43615611

IUPAC3-(butylsulfonylmethyl)benzoic acid
SMILESCCCCS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-2-3-7-17(15,16)9-10-5-4-6-11(8-10)12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14)
InChIKeyPLSNMWFKVHCPGP-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.10
Rot. Bonds6

About 3-(butylsulfonylmethyl)benzoic acid

3-(butylsulfonylmethyl)benzoic acid (PubChem CID 43615611) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(butylsulfonylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(butylsulfonylmethyl)benzoic acid
PubChem CID43615611
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(butylsulfonylmethyl)benzoic acid
SMILESCCCCS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O4S/c1-2-3-7-17(15,16)9-10-5-4-6-11(8-10)12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14)
InChIKeyPLSNMWFKVHCPGP-UHFFFAOYSA-N
XLogP2.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(butylsulfonylmethyl)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-(ethylsulfonylmethyl)benzoic acid
CID 43386055
4-(butylsulfonylmethyl)benzoic acid
CID 43615606
3-butylsulfonylbenzoic acid
CID 43140519
3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
CID 94804400
3-ethylbenzoic acid;propane
CID 177324794
3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545
3-heptylsulfonylbenzoic acid
CID 43322983
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(3-ethylsulfonylpropylsulfanyl)benzoic acid
CID 65094320

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfonylmethyl)benzoic acid?
The IUPAC name of 3-(butylsulfonylmethyl)benzoic acid (CID 43615611) is 3-(butylsulfonylmethyl)benzoic acid.
What is the SMILES notation for 3-(butylsulfonylmethyl)benzoic acid?
The canonical SMILES for 3-(butylsulfonylmethyl)benzoic acid is CCCCS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(butylsulfonylmethyl)benzoic acid?
The InChIKey is PLSNMWFKVHCPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-2-3-7-17(15,16)9-10-5-4-6-11(8-10)12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14).
What are the key properties of 3-(butylsulfonylmethyl)benzoic acid?
3-(butylsulfonylmethyl)benzoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 43615611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).