3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid

C11H12F3NO4S — CID 29037041

IUPAC3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)9-3-1-2-8(6-9)7-15-20(18,19)5-4-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17)
InChIKeyOPCDGAVVEYRLPV-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.60
Rot. Bonds6

About 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid

3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid (PubChem CID 29037041) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
PubChem CID29037041
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4S/c12-11(13,14)9-3-1-2-8(6-9)7-15-20(18,19)5-4-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17)
InChIKeyOPCDGAVVEYRLPV-UHFFFAOYSA-N
XLogP1.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid (CID 29037041) is 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
The InChIKey is OPCDGAVVEYRLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c12-11(13,14)9-3-1-2-8(6-9)7-15-20(18,19)5-4-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid?
3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid has a molecular weight of 311.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid is sourced from PubChem (CID 29037041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).