Basic information
- CAS
3665-08-5- Standard SMILES
N#CCc1ccc(S(N)(=O)=O)cc1- InChIKey
KMDZAPVMOLFJLY-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2S
- Average molar mass
- 196.23 g/mol
- Monoisotopic mass
- 196.03064868
Names & identifiers
- Preferred name
- Benzenesulfonamide, p-(cyanomethyl)-
- IUPAC
- 4-(cyanomethyl)benzenesulfonamide
- English name
- Benzenesulfonamide, 4-(cyanomethyl)- (9CI)
- Molecular formula
- C8H8N2O2S
- Molecular weight
- 196.23
Names & synonyms
3665-08-5Benzenesulfonamide, p-(cyanomethyl)-p-(Cyanomethyl)benzenesulfonamideBRN 2805595DTXSID701901093-11-00-00687 (Beilstein Handbook Reference)RefChem:325493DTXCID30112600BENZENESULFONAMIDE, 4-(CYANOMETHYL)- (9CI)4-(cyanomethyl)benzene-1-sulfonamide4-(CYANOMETHYL)-BENZENESULFONAMIDE4-(cyanomethyl)benzenesulfonamide
Show more names
Benzenesulfonamide, 4-(cyanomethyl)-
SCHEMBL5635594AKOS011585774EN300-274541
Database identifiers
- CAS
3665-08-5- PubChem CID
- 199070
- DTXSID
DTXSID70190109- Nikkaji
- J41.395J
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Melting point
- 184 °C · 184 °C
- Boiling point
- 418.5 · 418.5±47.0 °C(Predicted)
- Density
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- pka
- 9.95 · 9.95±0.10(Predicted)
Chemistry & industry
Suppliers2 total
CHEMSTEP[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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