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137855-34-6 | Phosphonium, [(2-oxo-3(2H)-benzothiazolyl)methyl]triphenyl-, bromide (1:1)
CAS No: 137855-34-6 Catalog No: AG0013YB MDL No:
Product Description
Catalog Number:
AG0013YB
Chemical Name:
Phosphonium, [(2-oxo-3(2H)-benzothiazolyl)methyl]triphenyl-, bromide (1:1)
CAS Number:
137855-34-6
Molecular Formula:
C26H21BrNOPS
Molecular Weight:
506.3938
IUPAC Name:
(2-oxo-1,3-benzothiazol-3-yl)methyl-triphenylphosphanium;bromide
InChI:
InChI=1S/C26H21NOPS.BrH/c28-26-27(24-18-10-11-19-25(24)30-26)20-29(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23;/h1-19H,20H2;1H/q+1;/p-1
InChI Key:
BDORWWKXTYYHIC-UHFFFAOYSA-M
SMILES:
O=c1sc2c(n1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)cccc2.[Br-]
Properties
Complexity:
534
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
505.026g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
506.398g/mol
Monoisotopic Mass:
505.026g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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