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10154-82-2 | Benzenesulfonic acid, 2,5-dibromo-, 2-butynylene ester (7CI,8CI)
CAS No: 10154-82-2 Catalog No: AG0004R4 MDL No:
Product Description
Catalog Number:
AG0004R4
Chemical Name:
Benzenesulfonic acid, 2,5-dibromo-, 2-butynylene ester (7CI,8CI)
CAS Number:
10154-82-2
Molecular Formula:
C16H10Br4O6S2
Molecular Weight:
681.9930
IUPAC Name:
4-(2,5-dibromophenyl)sulfonyloxybut-2-ynyl 2,5-dibromobenzenesulfonate
InChI:
InChI=1S/C16H10Br4O6S2/c17-11-3-5-13(19)15(9-11)27(21,22)25-7-1-2-8-26-28(23,24)16-10-12(18)4-6-14(16)20/h3-6,9-10H,7-8H2
InChI Key:
IJMTZNQQTBFVAE-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1S(=O)(=O)OCC#CCOS(=O)(=O)c1cc(Br)ccc1Br)Br
NSC Number:
87455
Properties
Complexity:
729
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
681.661g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
681.986g/mol
Monoisotopic Mass:
677.665g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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