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156050-38-3 | Benzothiazole, 2-[[(4-methoxyphenyl)methyl]sulfonyl]-
CAS No: 156050-38-3 Catalog No: AG001OGX MDL No:
Product Description
Catalog Number:
AG001OGX
Chemical Name:
Benzothiazole, 2-[[(4-methoxyphenyl)methyl]sulfonyl]-
CAS Number:
156050-38-3
Molecular Formula:
C15H13NO3S2
Molecular Weight:
319.3986
IUPAC Name:
2-[(4-methoxyphenyl)methylsulfonyl]-1,3-benzothiazole
InChI:
InChI=1S/C15H13NO3S2/c1-19-12-8-6-11(7-9-12)10-21(17,18)15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3
InChI Key:
SQRPEXAXEDKSRC-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CS(=O)(=O)c1nc2c(s1)cccc2
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.034g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.393g/mol
Monoisotopic Mass:
319.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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