2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid

C9H7ClF3NO4S — CID 154231211

IUPAC2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO4S/c1-14-19(17,18)7-2-4(8(15)16)6(10)3-5(7)9(11,12)13/h2-3,14H,1H3,(H,15,16)
InChIKeyOWWKANNUSKNCRD-UHFFFAOYSA-N
MW317.67 g/mol
LogP1.97
Rot. Bonds3

About 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid

2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 154231211) has the molecular formula C9H7ClF3NO4S and a molecular weight of 317.67 g/mol. Its IUPAC name is 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
PubChem CID154231211
Molecular FormulaC9H7ClF3NO4S
Molecular Weight317.67 g/mol
Exact Mass316.97
IUPAC Name2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO4S/c1-14-19(17,18)7-2-4(8(15)16)6(10)3-5(7)9(11,12)13/h2-3,14H,1H3,(H,15,16)
InChIKeyOWWKANNUSKNCRD-UHFFFAOYSA-N
XLogP1.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.67
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2,4-dichloro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 65108091
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
5-acetyl-2-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 58727951
2,4-dichloro-N-methyl-5-propanoylbenzenesulfonamide
CID 70931275
4,5-dihydroxy-2-(methylsulfamoyl)benzoic acid
CID 170855730
2,4-dichloro-5-(3,3-dimethylbutylsulfamoyl)benzoic acid
CID 115581011
2-acetamido-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154136746
2,4-dichloro-5-(2-methylpropylsulfamoyl)benzoic acid
CID 877955
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
4-fluoro-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 165446474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid (CID 154231211) is 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid is CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is OWWKANNUSKNCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO4S/c1-14-19(17,18)7-2-4(8(15)16)6(10)3-5(7)9(11,12)13/h2-3,14H,1H3,(H,15,16).
What are the key properties of 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid?
2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 317.67 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylsulfamoyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 154231211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).