6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide

C7H7NO3S — CID 88622167

IUPAC6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1C=CC=CC1=C=O
InChIInChI=1S/C7H7NO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-4,7H,(H2,8,10,11)
InChIKeySNKMEYYFSDDFNZ-UHFFFAOYSA-N
MW185.20 g/mol
LogP-0.47
Rot. Bonds1

About 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide

6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide (PubChem CID 88622167) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide
PubChem CID88622167
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide
SMILESNS(=O)(=O)C1C=CC=CC1=C=O
InChIInChI=1S/C7H7NO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-4,7H,(H2,8,10,11)
InChIKeySNKMEYYFSDDFNZ-UHFFFAOYSA-N
XLogP-0.47
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide (CID 88622167) is 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide is NS(=O)(=O)C1C=CC=CC1=C=O.
What is the InChIKey of 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is SNKMEYYFSDDFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-4,7H,(H2,8,10,11).
What are the key properties of 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide?
6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 185.20 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxomethylidene)cyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 88622167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).