3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid

C9H10ClNO6S2 — CID 82839718

IUPAC3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C9H10ClNO6S2/c1-18(14,15)5-19(16,17)11-8-3-6(9(12)13)2-7(10)4-8/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyLKTDTMYNWUCFQN-UHFFFAOYSA-N
MW327.77 g/mol
LogP0.78
Rot. Bonds5

About 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid

3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid (PubChem CID 82839718) has the molecular formula C9H10ClNO6S2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid
PubChem CID82839718
Molecular FormulaC9H10ClNO6S2
Molecular Weight327.77 g/mol
Exact Mass326.96
IUPAC Name3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid
SMILESCS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C9H10ClNO6S2/c1-18(14,15)5-19(16,17)11-8-3-6(9(12)13)2-7(10)4-8/h2-4,11H,5H2,1H3,(H,12,13)
InChIKeyLKTDTMYNWUCFQN-UHFFFAOYSA-N
XLogP0.78
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methylsulfonylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 82838842
3-chloro-5-(propylsulfonylamino)benzoyl chloride
CID 164939013
3-chloro-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 112700778
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-chlorobenzoic acid
CID 66863753
5-(methylsulfonylmethylsulfonylamino)pyridine-2-carboxylic acid
CID 82840031
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
N-(4-chloro-2-hydroxyphenyl)-1-methylsulfonylmethanesulfonamide
CID 82842049
3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid
CID 81362778
3-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 55995395
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210
3-chloro-5-[(3-methylbenzoyl)amino]benzoic acid
CID 81362091

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid?
The IUPAC name of 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid (CID 82839718) is 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid is CS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid?
The InChIKey is LKTDTMYNWUCFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO6S2/c1-18(14,15)5-19(16,17)11-8-3-6(9(12)13)2-7(10)4-8/h2-4,11H,5H2,1H3,(H,12,13).
What are the key properties of 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid?
3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid has a molecular weight of 327.77 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(methylsulfonylmethylsulfonylamino)benzoic acid is sourced from PubChem (CID 82839718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).