2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid

C13H18O6S2 — CID 106726685

IUPAC2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
SMILESCCCS(=O)(=O)CCS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18O6S2/c1-3-7-20(16,17)8-9-21(18,19)12-6-4-5-11(10(12)2)13(14)15/h4-6H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyQGCSIVGQLCWOTF-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.29
Rot. Bonds7

About 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid

2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid (PubChem CID 106726685) has the molecular formula C13H18O6S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
PubChem CID106726685
Molecular FormulaC13H18O6S2
Molecular Weight334.42 g/mol
Exact Mass334.05
IUPAC Name2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
SMILESCCCS(=O)(=O)CCS(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18O6S2/c1-3-7-20(16,17)8-9-21(18,19)12-6-4-5-11(10(12)2)13(14)15/h4-6H,3,7-9H2,1-2H3,(H,14,15)
InChIKeyQGCSIVGQLCWOTF-UHFFFAOYSA-N
XLogP1.29
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-(2-propylsulfonylethylsulfonyl)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-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid
CID 163530782
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726683
2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
CID 174844395
3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81437169
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
2-methyl-3-[2-oxo-2-(prop-2-enylamino)ethyl]sulfonylbenzoic acid
CID 81444439
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid (CID 106726685) is 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid is CCCS(=O)(=O)CCS(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is QGCSIVGQLCWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S2/c1-3-7-20(16,17)8-9-21(18,19)12-6-4-5-11(10(12)2)13(14)15/h4-6H,3,7-9H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid?
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 106726685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).