3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid

C13H11ClO4S2 — CID 81443955

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C13H11ClO4S2/c1-8-10(13(15)16)3-2-4-11(8)20(17,18)7-9-5-6-12(14)19-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyKHUGVKSZCJWCJW-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.38
Rot. Bonds4

About 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid

3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid (PubChem CID 81443955) has the molecular formula C13H11ClO4S2 and a molecular weight of 330.81 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
PubChem CID81443955
Molecular FormulaC13H11ClO4S2
Molecular Weight330.81 g/mol
Exact Mass329.98
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C13H11ClO4S2/c1-8-10(13(15)16)3-2-4-11(8)20(17,18)7-9-5-6-12(14)19-9/h2-6H,7H2,1H3,(H,15,16)
InChIKeyKHUGVKSZCJWCJW-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-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323160
2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 81444629
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81444540
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81436970
2-methyl-3-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726685
3-[2-(tert-butylamino)-2-oxoethyl]sulfonyl-2-methylbenzoic acid
CID 81437169
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967563
1-[(5-chlorothiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331997

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid (CID 81443955) is 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid?
The InChIKey is KHUGVKSZCJWCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4S2/c1-8-10(13(15)16)3-2-4-11(8)20(17,18)7-9-5-6-12(14)19-9/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid?
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic 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 3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylbenzoic acid is sourced from PubChem (CID 81443955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).