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64445-55-2 | Isothiazole, 4-(4-methoxyphenyl)-3,5-bis(methylsulfonyl)-
CAS No: 64445-55-2 Catalog No: AG00H769 MDL No:
Product Description
Catalog Number:
AG00H769
Chemical Name:
Isothiazole, 4-(4-methoxyphenyl)-3,5-bis(methylsulfonyl)-
CAS Number:
64445-55-2
Molecular Formula:
C12H13NO5S3
Molecular Weight:
347.4303
IUPAC Name:
4-(4-methoxyphenyl)-3,5-bis(methylsulfonyl)-1,2-thiazole
InChI:
InChI=1S/C12H13NO5S3/c1-18-9-6-4-8(5-7-9)10-11(20(2,14)15)13-19-12(10)21(3,16)17/h4-7H,1-3H3
InChI Key:
MYFMNASOXPOQPS-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1c(snc1S(=O)(=O)C)S(=O)(=O)C
NSC Number:
297319
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
346.996g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.418g/mol
Monoisotopic Mass:
346.996g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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