3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid

C9H7Cl2F3N2O4S — CID 107049514

IUPAC3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H7Cl2F3N2O4S/c10-4-1-2-5(11)7(6(4)8(17)18)16-21(19,20)15-3-9(12,13)14/h1-2,15-16H,3H2,(H,17,18)
InChIKeyHEFIUIZFUQRGRZ-UHFFFAOYSA-N
MW367.13 g/mol
LogP2.50
Rot. Bonds5

About 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid

3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid (PubChem CID 107049514) has the molecular formula C9H7Cl2F3N2O4S and a molecular weight of 367.13 g/mol. Its IUPAC name is 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
PubChem CID107049514
Molecular FormulaC9H7Cl2F3N2O4S
Molecular Weight367.13 g/mol
Exact Mass365.95
IUPAC Name3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H7Cl2F3N2O4S/c10-4-1-2-5(11)7(6(4)8(17)18)16-21(19,20)15-3-9(12,13)14/h1-2,15-16H,3H2,(H,17,18)
InChIKeyHEFIUIZFUQRGRZ-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.13
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-2-(cyanomethylsulfonylamino)benzoic acid
CID 107049552
3,6-dichloro-2-(prop-2-enylsulfonylamino)benzoic acid
CID 107049593
4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114805323
3-chloro-N-(2,2,2-trifluoroethylsulfamoyl)pyridin-2-amine
CID 103094565
3,6-dichloro-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]benzoic acid
CID 107049509
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
3,6-dichloro-2-(1H-pyrazol-5-ylsulfonylamino)benzoic acid
CID 107049512
2-chloro-N-(2,2,2-trifluoroethylsulfamoyl)pyrimidin-4-amine
CID 114813679
2-chloro-3-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,3-diamine
CID 114270033
4-bromo-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114808728
2,6-dimethyl-1-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,4-diamine
CID 114804848
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
CID 114808277

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid (CID 107049514) is 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The InChIKey is HEFIUIZFUQRGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3N2O4S/c10-4-1-2-5(11)7(6(4)8(17)18)16-21(19,20)15-3-9(12,13)14/h1-2,15-16H,3H2,(H,17,18).
What are the key properties of 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid has a molecular weight of 367.13 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid is sourced from PubChem (CID 107049514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).