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922718-36-3 | 2-Butenoic acid, 4-(2-benzothiazolylsulfonyl)-3-methyl-, ethyl ester, (2E)-
CAS No: 922718-36-3 Catalog No: AG006LU6 MDL No:
Product Description
Catalog Number:
AG006LU6
Chemical Name:
2-Butenoic acid, 4-(2-benzothiazolylsulfonyl)-3-methyl-, ethyl ester, (2E)-
CAS Number:
922718-36-3
Molecular Formula:
C14H15NO4S2
Molecular Weight:
325.4032
IUPAC Name:
ethyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-methylbut-2-enoate
InChI:
InChI=1S/C14H15NO4S2/c1-3-19-13(16)8-10(2)9-21(17,18)14-15-11-6-4-5-7-12(11)20-14/h4-8H,3,9H2,1-2H3
InChI Key:
NJDDSIFAWOFILW-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C(/CS(=O)(=O)c1nc2c(s1)cccc2)\C
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.044g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
325.397g/mol
Monoisotopic Mass:
325.044g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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