1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide

C9H10F3NO2S — CID 141210226

IUPAC1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1(C=CC(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8/h1-4,6-7H,5H2,(H2,13,14,15)
InChIKeyBRJILGOCCPSXLI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.65
Rot. Bonds2

About 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide

1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide (PubChem CID 141210226) has the molecular formula C9H10F3NO2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide
PubChem CID141210226
Molecular FormulaC9H10F3NO2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1(C=CC(F)(F)F)C=CC=CC1
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8/h1-4,6-7H,5H2,(H2,13,14,15)
InChIKeyBRJILGOCCPSXLI-UHFFFAOYSA-N
XLogP1.65
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide (CID 141210226) is 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide is NS(=O)(=O)C1(C=CC(F)(F)F)C=CC=CC1.
What is the InChIKey of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is BRJILGOCCPSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8/h1-4,6-7H,5H2,(H2,13,14,15).
What are the key properties of 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide?
1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 253.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 141210226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).