4-isocyanato-N-(oxomethylidene)benzenesulfonamide

C8H4N2O4S — CID 15305411

IUPAC4-isocyanato-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=Nc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C8H4N2O4S/c11-5-9-7-1-3-8(4-2-7)15(13,14)10-6-12/h1-4H
InChIKeyCEZWFBJCEWZGHX-UHFFFAOYSA-N
MW224.20 g/mol
LogP0.68
Rot. Bonds3

About 4-isocyanato-N-(oxomethylidene)benzenesulfonamide

4-isocyanato-N-(oxomethylidene)benzenesulfonamide (PubChem CID 15305411) has the molecular formula C8H4N2O4S and a molecular weight of 224.20 g/mol. Its IUPAC name is 4-isocyanato-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-isocyanato-N-(oxomethylidene)benzenesulfonamide
PubChem CID15305411
Molecular FormulaC8H4N2O4S
Molecular Weight224.20 g/mol
Exact Mass223.99
IUPAC Name4-isocyanato-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=Nc1ccc(S(=O)(=O)N=C=O)cc1
InChIInChI=1S/C8H4N2O4S/c11-5-9-7-1-3-8(4-2-7)15(13,14)10-6-12/h1-4H
InChIKeyCEZWFBJCEWZGHX-UHFFFAOYSA-N
XLogP0.68
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 4-isocyanato-N-(oxomethylidene)benzenesulfonamide (CID 15305411) is 4-isocyanato-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 4-isocyanato-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 4-isocyanato-N-(oxomethylidene)benzenesulfonamide is O=C=Nc1ccc(S(=O)(=O)N=C=O)cc1.
What is the InChIKey of 4-isocyanato-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is CEZWFBJCEWZGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4S/c11-5-9-7-1-3-8(4-2-7)15(13,14)10-6-12/h1-4H.
What are the key properties of 4-isocyanato-N-(oxomethylidene)benzenesulfonamide?
4-isocyanato-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 224.20 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 15305411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).