2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

C10H9F4NO4S — CID 122068118

IUPAC2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C10H9F4NO4S/c1-5(9(16)17)15-20(18,19)8-3-2-6(4-7(8)11)10(12,13)14/h2-5,15H,1H3,(H,16,17)
InChIKeyBDUXOUYOEFAJNO-UHFFFAOYSA-N
MW315.24 g/mol
LogP1.60
Rot. Bonds4

About 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (PubChem CID 122068118) has the molecular formula C10H9F4NO4S and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
PubChem CID122068118
Molecular FormulaC10H9F4NO4S
Molecular Weight315.24 g/mol
Exact Mass315.02
IUPAC Name2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C10H9F4NO4S/c1-5(9(16)17)15-20(18,19)8-3-2-6(4-7(8)11)10(12,13)14/h2-5,15H,1H3,(H,16,17)
InChIKeyBDUXOUYOEFAJNO-UHFFFAOYSA-N
XLogP1.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 167791905
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
(2S)-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122069110
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78785998
(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid (CID 122068118) is 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is BDUXOUYOEFAJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO4S/c1-5(9(16)17)15-20(18,19)8-3-2-6(4-7(8)11)10(12,13)14/h2-5,15H,1H3,(H,16,17).
What are the key properties of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid?
2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 315.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 122068118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).