2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid

C14H14O4S2 — CID 63774959

IUPAC2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)CCc2cccs2)cc1C(=O)O
InChIInChI=1S/C14H14O4S2/c1-10-4-5-12(9-13(10)14(15)16)20(17,18)8-6-11-3-2-7-19-11/h2-5,7,9H,6,8H2,1H3,(H,15,16)
InChIKeyIQKOLMKMSBZHQG-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid

2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid (PubChem CID 63774959) has the molecular formula C14H14O4S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
PubChem CID63774959
Molecular FormulaC14H14O4S2
Molecular Weight310.40 g/mol
Exact Mass310.03
IUPAC Name2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)CCc2cccs2)cc1C(=O)O
InChIInChI=1S/C14H14O4S2/c1-10-4-5-12(9-13(10)14(15)16)20(17,18)8-6-11-3-2-7-19-11/h2-5,7,9H,6,8H2,1H3,(H,15,16)
InChIKeyIQKOLMKMSBZHQG-UHFFFAOYSA-N
XLogP2.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)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

2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
2-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 2447471
5-(2-fluoroethylsulfonyl)-2-methylbenzoic acid
CID 80694446
ethane;2-[4-(2-thiophen-2-ylethylsulfonyl)phenyl]acetic acid
CID 90838558
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
CID 103002790
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
CID 62625736
2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81202461
5-sulfamoyl-2-(2-thiophen-2-ylethylamino)benzoic acid
CID 43322707
5-(dimethylsulfamoyl)-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzamide
CID 18170670
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
2-methyl-5-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 81389842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
The IUPAC name of 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid (CID 63774959) is 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid is Cc1ccc(S(=O)(=O)CCc2cccs2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
The InChIKey is IQKOLMKMSBZHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S2/c1-10-4-5-12(9-13(10)14(15)16)20(17,18)8-6-11-3-2-7-19-11/h2-5,7,9H,6,8H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid?
2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-thiophen-2-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 63774959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).