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

C13H11ClO5S2 — CID 43646414

IUPAC5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Cc1ccsc1
InChIInChI=1S/C13H11ClO5S2/c1-19-12-10(13(15)16)4-9(14)5-11(12)21(17,18)7-8-2-3-20-6-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyCLQMOUBEBDNVOJ-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.08
Rot. Bonds5

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

5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid (PubChem CID 43646414) has the molecular formula C13H11ClO5S2 and a molecular weight of 346.81 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
PubChem CID43646414
Molecular FormulaC13H11ClO5S2
Molecular Weight346.81 g/mol
Exact Mass345.97
IUPAC Name5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Cc1ccsc1
InChIInChI=1S/C13H11ClO5S2/c1-19-12-10(13(15)16)4-9(14)5-11(12)21(17,18)7-8-2-3-20-6-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyCLQMOUBEBDNVOJ-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methyl-3-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 82890697
5-chloro-2-methoxy-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60916346
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
5-chloro-2-methoxy-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43510528
5-chloro-3-[ethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43510560
5-chloro-3-(cyclobutylmethylsulfamoyl)-2-methoxybenzoic acid
CID 43510568
2-bromo-5-(thiophen-3-ylmethylsulfonyl)benzoic acid
CID 43646395
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
5-chloro-2-methoxy-3-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43525936
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
5-chloro-3-(2,3-dihydroxypropylsulfamoyl)-2-methoxybenzoic acid
CID 66170370
5-chloro-2-methoxy-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985481

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid (CID 43646414) is 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid is COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)Cc1ccsc1.
What is the InChIKey of 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is CLQMOUBEBDNVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5S2/c1-19-12-10(13(15)16)4-9(14)5-11(12)21(17,18)7-8-2-3-20-6-8/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid?
5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(thiophen-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43646414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).