3-formylbenzenesulfonamide

C7H7NO3S — CID 18461734

IUPAC3-formylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C=O)c1
InChIInChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H,(H2,8,10,11)
InChIKeyFMWFGTCTSJNEDX-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.15
Rot. Bonds2

About 3-formylbenzenesulfonamide

3-formylbenzenesulfonamide (PubChem CID 18461734) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-formylbenzenesulfonamide.

Molecular Properties

Compound Name3-formylbenzenesulfonamide
PubChem CID18461734
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name3-formylbenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C=O)c1
InChIInChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H,(H2,8,10,11)
InChIKeyFMWFGTCTSJNEDX-UHFFFAOYSA-N
XLogP0.15
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formylbenzenesulfonamide?
The IUPAC name of 3-formylbenzenesulfonamide (CID 18461734) is 3-formylbenzenesulfonamide.
What is the SMILES notation for 3-formylbenzenesulfonamide?
The canonical SMILES for 3-formylbenzenesulfonamide is NS(=O)(=O)c1cccc(C=O)c1.
What is the InChIKey of 3-formylbenzenesulfonamide?
The InChIKey is FMWFGTCTSJNEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-5H,(H2,8,10,11).
What are the key properties of 3-formylbenzenesulfonamide?
3-formylbenzenesulfonamide has a molecular weight of 185.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylbenzenesulfonamide is sourced from PubChem (CID 18461734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).