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63148-98-1 | 2-(2-ETHOXY-1-BUTENYL)-5-PHENYL-3-(3-SULFOBUTYL)BENZOXAZOLIUM INNER SALT
CAS No: 63148-98-1 Catalog No: AG00ETBE MDL No:
Product Description
Catalog Number:
AG00ETBE
Chemical Name:
2-(2-ETHOXY-1-BUTENYL)-5-PHENYL-3-(3-SULFOBUTYL)BENZOXAZOLIUM INNER SALT
CAS Number:
63148-98-1
IUPAC Name:
4-[2-(2-ethoxybut-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonate
InChI:
InChI=1S/C23H27NO5S/c1-4-20(28-5-2)16-23-24(14-13-17(3)30(25,26)27)21-15-19(11-12-22(21)29-23)18-9-7-6-8-10-18/h6-12,15-17H,4-5,13-14H2,1-3H3
InChI Key:
MELDWZHRDNMCFT-UHFFFAOYSA-N
EC Number:
263-947-0
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
429.161g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
429.531g/mol
Monoisotopic Mass:
429.161g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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