2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid

C11H12F3NO4S — CID 62881645

IUPAC2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c1-7(10(16)17)20(18,19)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyRHLDFWDDHAGAPI-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.60
Rot. Bonds5

About 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid

2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid (PubChem CID 62881645) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
PubChem CID62881645
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO4S/c1-7(10(16)17)20(18,19)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyRHLDFWDDHAGAPI-UHFFFAOYSA-N
XLogP1.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-hydroxyphenyl)methylsulfamoyl]propanoic acid
CID 114331355
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
3-hydroxy-2-[[2-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 82364502
(2R)-2-methylsulfonyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]propanamide
CID 94477575
2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 107028778
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-(2-hydroxypropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 117235456
3-fluoro-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 175735920
2-(methylsulfamoyl)-N-[(2S)-1-[2-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 97347801
2-propan-2-yloxy-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 112686778
methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
CID 62881824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid (CID 62881645) is 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
The InChIKey is RHLDFWDDHAGAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-7(10(16)17)20(18,19)15-6-8-4-2-3-5-9(8)11(12,13)14/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid is sourced from PubChem (CID 62881645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).