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88801-93-8 | Benzenemethanol, 3-bromo-, benzenesulfonate
CAS No: 88801-93-8 Catalog No: AG004ASX MDL No:
Product Description
Catalog Number:
AG004ASX
Chemical Name:
Benzenemethanol, 3-bromo-, benzenesulfonate
CAS Number:
88801-93-8
Molecular Formula:
C13H13BrO4S
Molecular Weight:
345.2089
IUPAC Name:
benzenesulfonic acid;(3-bromophenyl)methanol
InChI:
InChI=1S/C7H7BrO.C6H6O3S/c8-7-3-1-2-6(4-7)5-9;7-10(8,9)6-4-2-1-3-5-6/h1-4,9H,5H2;1-5H,(H,7,8,9)
InChI Key:
DEMIUOWEDZRKRP-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccccc1.OCc1cccc(c1)Br
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.972g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
345.207g/mol
Monoisotopic Mass:
343.972g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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