(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid

C11H10ClF2NO4S — CID 115408485

IUPAC(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCC(F)F)c(Cl)c1
InChIInChI=1S/C11H10ClF2NO4S/c12-8-5-7(2-4-11(16)17)1-3-9(8)20(18,19)15-6-10(13)14/h1-5,10,15H,6H2,(H,16,17)/b4-2+
InChIKeyCWKFNMQMDAKSGY-DUXPYHPUSA-N
MW325.72 g/mol
LogP1.98
Rot. Bonds6

About (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 115408485) has the molecular formula C11H10ClF2NO4S and a molecular weight of 325.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID115408485
Molecular FormulaC11H10ClF2NO4S
Molecular Weight325.72 g/mol
Exact Mass325.00
IUPAC Name(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCC(F)F)c(Cl)c1
InChIInChI=1S/C11H10ClF2NO4S/c12-8-5-7(2-4-11(16)17)1-3-9(8)20(18,19)15-6-10(13)14/h1-5,10,15H,6H2,(H,16,17)/b4-2+
InChIKeyCWKFNMQMDAKSGY-DUXPYHPUSA-N
XLogP1.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid (CID 115408485) is (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NCC(F)F)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is CWKFNMQMDAKSGY-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H10ClF2NO4S/c12-8-5-7(2-4-11(16)17)1-3-9(8)20(18,19)15-6-10(13)14/h1-5,10,15H,6H2,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 325.72 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115408485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).