5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide

C7H7NO3S — CID 88924338

IUPAC5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CC=CC(=C=O)C1
InChIInChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-3H,4H2,(H2,8,10,11)
InChIKeyNXZVKIMIQWHTTL-UHFFFAOYSA-N
MW185.20 g/mol
LogP-0.12
Rot. Bonds1

About 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide

5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide (PubChem CID 88924338) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide
PubChem CID88924338
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide
SMILESNS(=O)(=O)C1=CC=CC(=C=O)C1
InChIInChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-3H,4H2,(H2,8,10,11)
InChIKeyNXZVKIMIQWHTTL-UHFFFAOYSA-N
XLogP-0.12
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 ≤ 5-0.12
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 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide (CID 88924338) is 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide is NS(=O)(=O)C1=CC=CC(=C=O)C1.
What is the InChIKey of 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is NXZVKIMIQWHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-3H,4H2,(H2,8,10,11).
What are the key properties of 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide?
5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 185.20 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxomethylidene)cyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 88924338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).