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147622-09-1 | Benzene, 1-[(2,2-dichloro-1-isothiocyanatoethenyl)sulfonyl]-4-methyl-
CAS No: 147622-09-1 Catalog No: AG001F1V MDL No:MFCD00548049
Product Description
Catalog Number:
AG001F1V
Chemical Name:
Benzene, 1-[(2,2-dichloro-1-isothiocyanatoethenyl)sulfonyl]-4-methyl-
CAS Number:
147622-09-1
Molecular Formula:
C10H7Cl2NO2S2
Molecular Weight:
308.2041
MDL Number:
MFCD00548049
IUPAC Name:
1-(2,2-dichloro-1-isothiocyanatoethenyl)sulfonyl-4-methylbenzene
InChI:
InChI=1S/C10H7Cl2NO2S2/c1-7-2-4-8(5-3-7)17(14,15)10(9(11)12)13-6-16/h2-5H,1H3
InChI Key:
BMRVXVHHOAQEFJ-UHFFFAOYSA-N
SMILES:
S=C=NC(=C(Cl)Cl)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.93g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.191g/mol
Monoisotopic Mass:
306.93g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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