4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid

C9H8F4N2O4S — CID 114805323

IUPAC4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
SMILESO=C(O)c1ccc(F)cc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H8F4N2O4S/c10-5-1-2-6(8(16)17)7(3-5)15-20(18,19)14-4-9(11,12)13/h1-3,14-15H,4H2,(H,16,17)
InChIKeyYIFHDNQZXGUNCO-UHFFFAOYSA-N
MW316.23 g/mol
LogP1.33
Rot. Bonds5

About 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid

4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid (PubChem CID 114805323) has the molecular formula C9H8F4N2O4S and a molecular weight of 316.23 g/mol. Its IUPAC name is 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
PubChem CID114805323
Molecular FormulaC9H8F4N2O4S
Molecular Weight316.23 g/mol
Exact Mass316.01
IUPAC Name4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
SMILESO=C(O)c1ccc(F)cc1NS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C9H8F4N2O4S/c10-5-1-2-6(8(16)17)7(3-5)15-20(18,19)14-4-9(11,12)13/h1-3,14-15H,4H2,(H,16,17)
InChIKeyYIFHDNQZXGUNCO-UHFFFAOYSA-N
XLogP1.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322
4-fluoro-2-(sulfamoylamino)benzoic acid
CID 24710459
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
CID 61456671
5-fluoro-2-(2-methylpropylsulfamoylamino)benzoic acid
CID 114814357
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
4-chloro-N'-hydroxy-2-(2,2,2-trifluoroethylsulfamoylamino)benzenecarboximidamide
CID 114812357
2-(cyclohexylmethylsulfonylamino)-4-fluorobenzoic acid
CID 61453916
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
CID 114811459
2-(carboxymethylamino)-4-fluorobenzoic acid
CID 19907325
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
2-(ethylsulfamoylamino)-4,5-difluorobenzoic acid
CID 114805982

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid (CID 114805323) is 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid is O=C(O)c1ccc(F)cc1NS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
The InChIKey is YIFHDNQZXGUNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O4S/c10-5-1-2-6(8(16)17)7(3-5)15-20(18,19)14-4-9(11,12)13/h1-3,14-15H,4H2,(H,16,17).
What are the key properties of 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid?
4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid has a molecular weight of 316.23 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid is sourced from PubChem (CID 114805323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).