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116654-94-5 | Benzenesulfonic acid, 4-(4,5-dihydro-5-thioxo-1,3,4-oxadiazol-2-yl)-
CAS No: 116654-94-5 Catalog No: AG000CXH MDL No:
Product Description
Catalog Number:
AG000CXH
Chemical Name:
Benzenesulfonic acid, 4-(4,5-dihydro-5-thioxo-1,3,4-oxadiazol-2-yl)-
CAS Number:
116654-94-5
Molecular Formula:
C8H6N2O4S2
Molecular Weight:
258.2742
IUPAC Name:
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzenesulfonic acid
InChI:
InChI=1S/C8H6N2O4S2/c11-16(12,13)6-3-1-5(2-4-6)7-9-10-8(15)14-7/h1-4H,(H,10,15)(H,11,12,13)
InChI Key:
NLBJNGVVMATPDP-UHFFFAOYSA-N
SMILES:
S=c1[nH]nc(o1)c1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.977g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
258.266g/mol
Monoisotopic Mass:
257.977g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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