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

C11H9ClF3NO4S — CID 76906999

IUPAC3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H9ClF3NO4S/c12-8-5-7(2-4-10(17)18)1-3-9(8)21(19,20)16-6-11(13,14)15/h1-5,16H,6H2,(H,17,18)
InChIKeyBQROHUOQDSIXKV-UHFFFAOYSA-N
MW343.71 g/mol
LogP2.28
Rot. Bonds5

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

3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 76906999) has the molecular formula C11H9ClF3NO4S and a molecular weight of 343.71 g/mol. Its IUPAC name is 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID76906999
Molecular FormulaC11H9ClF3NO4S
Molecular Weight343.71 g/mol
Exact Mass342.99
IUPAC Name3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H9ClF3NO4S/c12-8-5-7(2-4-10(17)18)1-3-9(8)21(19,20)16-6-11(13,14)15/h1-5,16H,6H2,(H,17,18)
InChIKeyBQROHUOQDSIXKV-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 52.28
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 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid (CID 76906999) is 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is BQROHUOQDSIXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO4S/c12-8-5-7(2-4-10(17)18)1-3-9(8)21(19,20)16-6-11(13,14)15/h1-5,16H,6H2,(H,17,18).
What are the key properties of 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 343.71 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(2,2,2-trifluoroethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).