2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid

C11H13ClO6S2 — CID 107090485

IUPAC2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
SMILESCS(=O)(=O)CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO6S2/c1-19(15,16)5-2-6-20(17,18)8-3-4-9(11(13)14)10(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyWKNWQLJKMKYDKX-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.25
Rot. Bonds6

About 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid

2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid (PubChem CID 107090485) has the molecular formula C11H13ClO6S2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
PubChem CID107090485
Molecular FormulaC11H13ClO6S2
Molecular Weight340.81 g/mol
Exact Mass339.98
IUPAC Name2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
SMILESCS(=O)(=O)CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H13ClO6S2/c1-19(15,16)5-2-6-20(17,18)8-3-4-9(11(13)14)10(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyWKNWQLJKMKYDKX-UHFFFAOYSA-N
XLogP1.25
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(3-fluoropropylsulfonyl)benzoic acid
CID 107090569
2-chloro-4-[4-(dimethylamino)-4-oxobutyl]sulfonylbenzoic acid
CID 107090368
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-pent-3-ynylsulfonylbenzoic acid
CID 107090518
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid (CID 107090485) is 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid is CS(=O)(=O)CCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid?
The InChIKey is WKNWQLJKMKYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO6S2/c1-19(15,16)5-2-6-20(17,18)8-3-4-9(11(13)14)10(12)7-8/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid?
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid has a molecular weight of 340.81 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid is sourced from PubChem (CID 107090485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).