2-N-(oxomethylidene)benzene-1,2-disulfonamide

C7H6N2O5S2 — CID 20532150

IUPAC2-N-(oxomethylidene)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)N=C=O
InChIInChI=1S/C7H6N2O5S2/c8-15(11,12)6-3-1-2-4-7(6)16(13,14)9-5-10/h1-4H,(H2,8,11,12)
InChIKeyDNERLGKONDKCNN-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.64
Rot. Bonds3

About 2-N-(oxomethylidene)benzene-1,2-disulfonamide

2-N-(oxomethylidene)benzene-1,2-disulfonamide (PubChem CID 20532150) has the molecular formula C7H6N2O5S2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-N-(oxomethylidene)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name2-N-(oxomethylidene)benzene-1,2-disulfonamide
PubChem CID20532150
Molecular FormulaC7H6N2O5S2
Molecular Weight262.27 g/mol
Exact Mass261.97
IUPAC Name2-N-(oxomethylidene)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1ccccc1S(=O)(=O)N=C=O
InChIInChI=1S/C7H6N2O5S2/c8-15(11,12)6-3-1-2-4-7(6)16(13,14)9-5-10/h1-4H,(H2,8,11,12)
InChIKeyDNERLGKONDKCNN-UHFFFAOYSA-N
XLogP-0.64
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
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 2-N-(oxomethylidene)benzene-1,2-disulfonamide?
The IUPAC name of 2-N-(oxomethylidene)benzene-1,2-disulfonamide (CID 20532150) is 2-N-(oxomethylidene)benzene-1,2-disulfonamide.
What is the SMILES notation for 2-N-(oxomethylidene)benzene-1,2-disulfonamide?
The canonical SMILES for 2-N-(oxomethylidene)benzene-1,2-disulfonamide is NS(=O)(=O)c1ccccc1S(=O)(=O)N=C=O.
What is the InChIKey of 2-N-(oxomethylidene)benzene-1,2-disulfonamide?
The InChIKey is DNERLGKONDKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5S2/c8-15(11,12)6-3-1-2-4-7(6)16(13,14)9-5-10/h1-4H,(H2,8,11,12).
What are the key properties of 2-N-(oxomethylidene)benzene-1,2-disulfonamide?
2-N-(oxomethylidene)benzene-1,2-disulfonamide has a molecular weight of 262.27 g/mol, XLogP of -0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(oxomethylidene)benzene-1,2-disulfonamide is sourced from PubChem (CID 20532150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).