4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide

C8H6FNO3S — CID 82078542

IUPAC4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N=C=O)ccc1F
InChIInChI=1S/C8H6FNO3S/c1-6-4-7(2-3-8(6)9)14(12,13)10-5-11/h2-4H,1H3
InChIKeyWLZTZRHVVLPLEJ-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.16
Rot. Bonds2

About 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide

4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide (PubChem CID 82078542) has the molecular formula C8H6FNO3S and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide
PubChem CID82078542
Molecular FormulaC8H6FNO3S
Molecular Weight215.20 g/mol
Exact Mass215.01
IUPAC Name4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N=C=O)ccc1F
InChIInChI=1S/C8H6FNO3S/c1-6-4-7(2-3-8(6)9)14(12,13)10-5-11/h2-4H,1H3
InChIKeyWLZTZRHVVLPLEJ-UHFFFAOYSA-N
XLogP1.16
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide (CID 82078542) is 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide is Cc1cc(S(=O)(=O)N=C=O)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is WLZTZRHVVLPLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO3S/c1-6-4-7(2-3-8(6)9)14(12,13)10-5-11/h2-4H,1H3.
What are the key properties of 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide?
4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 215.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 82078542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).