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Home Sulfos 4-(isothiocyanatomethyl)benzene-1-sulfonamide

4-(isothiocyanatomethyl)benzene-1-sulfonamide

CAS No.:
51929-73-8
Catalog Number:
AG01A9G4
Molecular Formula:
C8H8N2O2S2
Molecular Weight:
228.2913
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Product Description
Catalog Number:
AG01A9G4
Chemical Name:
4-(isothiocyanatomethyl)benzene-1-sulfonamide
CAS Number:
51929-73-8
Molecular Formula:
C8H8N2O2S2
Molecular Weight:
228.2913
MDL Number:
MFCD11131119
IUPAC Name:
4-(isothiocyanatomethyl)benzenesulfonamide
InChI:
InChI=1S/C8H8N2O2S2/c9-14(11,12)8-3-1-7(2-4-8)5-10-6-13/h1-4H,5H2,(H2,9,11,12)
InChI Key:
ULZLNKDNBDCKLD-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccc(cc1)S(=O)(=O)N
Properties
Complexity:
320  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.003g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
228.284g/mol
Monoisotopic Mass:
228.003g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
Title Journal
Carbonic anhydrase inhibitors: synthesis of water soluble sulfonamides incorporating a 4-sulfamoylphenylmethylthiourea scaffold, with potent intraocular pressure lowering properties. Journal of enzyme inhibition and medicinal chemistry 20021001
Properties