1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide

C11H9F3N2O3S — CID 67666480

IUPAC1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide
SMILESCC(O)=C(C#N)S(=O)(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O3S/c1-7(17)10(6-15)20(18,19)16-9-5-3-2-4-8(9)11(12,13)14/h2-5,16-17H,1H3
InChIKeyMLHCRALHQMKCCF-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.76
Rot. Bonds3

About 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide

1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide (PubChem CID 67666480) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide
PubChem CID67666480
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide
SMILESCC(O)=C(C#N)S(=O)(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3N2O3S/c1-7(17)10(6-15)20(18,19)16-9-5-3-2-4-8(9)11(12,13)14/h2-5,16-17H,1H3
InChIKeyMLHCRALHQMKCCF-UHFFFAOYSA-N
XLogP2.76
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide?
The IUPAC name of 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide (CID 67666480) is 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide.
What is the SMILES notation for 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide?
The canonical SMILES for 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide is CC(O)=C(C#N)S(=O)(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide?
The InChIKey is MLHCRALHQMKCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c1-7(17)10(6-15)20(18,19)16-9-5-3-2-4-8(9)11(12,13)14/h2-5,16-17H,1H3.
What are the key properties of 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide?
1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide has a molecular weight of 306.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-hydroxy-N-[2-(trifluoromethyl)phenyl]prop-1-ene-1-sulfonamide is sourced from PubChem (CID 67666480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).