5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid

C13H11ClO4S2 — CID 82890697

IUPAC5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Cc1ccsc1
InChIInChI=1S/C13H11ClO4S2/c1-8-11(13(15)16)4-10(14)5-12(8)20(17,18)7-9-2-3-19-6-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyCVEBMKFXZFTLQH-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.38
Rot. Bonds4

About 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid

5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid (PubChem CID 82890697) has the molecular formula C13H11ClO4S2 and a molecular weight of 330.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
PubChem CID82890697
Molecular FormulaC13H11ClO4S2
Molecular Weight330.81 g/mol
Exact Mass329.98
IUPAC Name5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Cc1ccsc1
InChIInChI=1S/C13H11ClO4S2/c1-8-11(13(15)16)4-10(14)5-12(8)20(17,18)7-9-2-3-19-6-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyCVEBMKFXZFTLQH-UHFFFAOYSA-N
XLogP3.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chlorophenyl)thiophene-2-carboxylic acid
CID 2735808
4-Chloro-2-(methylsulfonyl)benzoic acid
CID 2761055
4-Chloro-2-(2-thienylethyl)benzoic acid
CID 3622909
5-Chloro-2-((2-thienylthio)methyl)benzoic acid
CID 4065490
5-Chloro-3-(chlorosulfonyl)-2-methylbenzoic acid
CID 71757268
3-(4-Chlorophenyl)-5-(methylsulfanyl)-2-thiophenecarboxylic acid
CID 474803
3-[(3,4-Dichlorophenyl)methylsulfonyl]thiophene-2-carboxylic acid
CID 54757813
6-Chloro-1-benzothiophene-3-carboxylic acid
CID 77231553
5-(4-Chloro-3-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390760
5-(3-Chloro-4-fluorophenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390772
7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 137369842
3-[[2-(5-Chlorothiophen-2-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-ethylbenzoic acid
CID 167647304

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid (CID 82890697) is 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Cc1ccsc1.
What is the InChIKey of 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is CVEBMKFXZFTLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4S2/c1-8-11(13(15)16)4-10(14)5-12(8)20(17,18)7-9-2-3-19-6-9/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 330.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 82890697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).