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10171-40-1 | Benzenesulfonic acid, p-bromo-, 2-butynylene ester (7CI,8CI)
CAS No: 10171-40-1 Catalog No: AG0005A0 MDL No:
Product Description
Catalog Number:
AG0005A0
Chemical Name:
Benzenesulfonic acid, p-bromo-, 2-butynylene ester (7CI,8CI)
CAS Number:
10171-40-1
Molecular Formula:
C16H12Br2O6S2
Molecular Weight:
524.2009
IUPAC Name:
4-(4-bromophenyl)sulfonyloxybut-2-ynyl 4-bromobenzenesulfonate
InChI:
InChI=1S/C16H12Br2O6S2/c17-13-3-7-15(8-4-13)25(19,20)23-11-1-2-12-24-26(21,22)16-9-5-14(18)6-10-16/h3-10H,11-12H2
InChI Key:
OXJRVXPROOBDCV-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)S(=O)(=O)OCC#CCOS(=O)(=O)c1ccc(cc1)Br
NSC Number:
84136
Properties
Complexity:
650
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.842g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
524.194g/mol
Monoisotopic Mass:
521.844g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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