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956576-66-2 | 4-isothiocyanato-N-(5-methylisoxazol-3-yl)benzenesulfonamide
CAS No: 956576-66-2 Catalog No: AG00JC0G MDL No:MFCD09971946
Product Description
Catalog Number:
AG00JC0G
Chemical Name:
4-isothiocyanato-N-(5-methylisoxazol-3-yl)benzenesulfonamide
CAS Number:
956576-66-2
Molecular Formula:
C11H9N3O3S2
Molecular Weight:
295.3375
MDL Number:
MFCD09971946
IUPAC Name:
4-isothiocyanato-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
InChI:
InChI=1S/C11H9N3O3S2/c1-8-6-11(13-17-8)14-19(15,16)10-4-2-9(3-5-10)12-7-18/h2-6H,1H3,(H,13,14)
InChI Key:
LTIWDUKNVMBOEM-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.009g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
295.331g/mol
Monoisotopic Mass:
295.009g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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