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5231-22-1 | BENZOTHIAZOLIUM, 3-ETHYL-2-(ETHYLTHIO)-, 4-METHYLBENZENESULFONATE (1:1)
CAS No: 5231-22-1 Catalog No: AG006UUA MDL No:
Product Description
Catalog Number:
AG006UUA
Chemical Name:
BENZOTHIAZOLIUM, 3-ETHYL-2-(ETHYLTHIO)-, 4-METHYLBENZENESULFONATE (1:1)
CAS Number:
5231-22-1
Molecular Formula:
C18H21NO3S3
Molecular Weight:
395.5592
IUPAC Name:
3-ethyl-2-ethylsulfanyl-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
InChI:
InChI=1S/C11H14NS2.C7H8O3S/c1-3-12-9-7-5-6-8-10(9)14-11(12)13-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
KGWPDEXNWSCONX-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCSc1sc2c([n+]1CC)cccc2
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.068g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
395.55g/mol
Monoisotopic Mass:
395.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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