3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate

C15H11F3NO4S- — CID 7516485

IUPAC3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C15H12F3NO4S/c16-11-6-7-12(15(18)14(11)17)19-24(22,23)10-4-1-9(2-5-10)3-8-13(20)21/h1-2,4-7,19H,3,8H2,(H,20,21)/p-1
InChIKeyUDCNIQRLIRBKIY-UHFFFAOYSA-M
MW358.32 g/mol
LogP1.59
Rot. Bonds6

About 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate

3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate (PubChem CID 7516485) has the molecular formula C15H11F3NO4S- and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Name3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate
PubChem CID7516485
Molecular FormulaC15H11F3NO4S-
Molecular Weight358.32 g/mol
Exact Mass358.04
IUPAC Name3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C15H12F3NO4S/c16-11-6-7-12(15(18)14(11)17)19-24(22,23)10-4-1-9(2-5-10)3-8-13(20)21/h1-2,4-7,19H,3,8H2,(H,20,21)/p-1
InChIKeyUDCNIQRLIRBKIY-UHFFFAOYSA-M
XLogP1.59
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate?
The IUPAC name of 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate (CID 7516485) is 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate is O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate?
The InChIKey is UDCNIQRLIRBKIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3NO4S/c16-11-6-7-12(15(18)14(11)17)19-24(22,23)10-4-1-9(2-5-10)3-8-13(20)21/h1-2,4-7,19H,3,8H2,(H,20,21)/p-1.
What are the key properties of 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate?
3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate has a molecular weight of 358.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3,4-trifluorophenyl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 7516485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).