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92681-31-7 | Benzenemethanol, 4-iodo-, 4-methylbenzenesulfonate
CAS No: 92681-31-7 Catalog No: AG006EXJ MDL No:
Product Description
Catalog Number:
AG006EXJ
Chemical Name:
Benzenemethanol, 4-iodo-, 4-methylbenzenesulfonate
CAS Number:
92681-31-7
Molecular Formula:
C14H15IO4S
Molecular Weight:
406.2360
IUPAC Name:
(4-iodophenyl)methanol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H7IO.C7H8O3S/c8-7-3-1-6(5-9)2-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9H,5H2;2-5H,1H3,(H,8,9,10)
InChI Key:
DMVZUFDLQAVQTB-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCc1ccc(cc1)I
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.974g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
406.234g/mol
Monoisotopic Mass:
405.974g/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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