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15863-56-6 | Benzene, 1-isothiocyanato-4-(methylsulfonyl)-
CAS No: 15863-56-6 Catalog No: AG001QDY MDL No:MFCD09800836
Product Description
Catalog Number:
AG001QDY
Chemical Name:
Benzene, 1-isothiocyanato-4-(methylsulfonyl)-
CAS Number:
15863-56-6
Molecular Formula:
C8H7NO2S2
Molecular Weight:
213.2767
MDL Number:
MFCD09800836
IUPAC Name:
1-isothiocyanato-4-methylsulfonylbenzene
InChI:
InChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3
InChI Key:
VSEGGIPVCHEXNW-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)S(=O)(=O)C
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.992g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.269g/mol
Monoisotopic Mass:
212.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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