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89588-92-1 | Ethanol, 2-[(3-iodo-2-propynyl)oxy]-, 4-methylbenzenesulfonate
CAS No: 89588-92-1 Catalog No: AG007J7Q MDL No:
Product Description
Catalog Number:
AG007J7Q
Chemical Name:
Ethanol, 2-[(3-iodo-2-propynyl)oxy]-, 4-methylbenzenesulfonate
CAS Number:
89588-92-1
Molecular Formula:
C12H15IO5S
Molecular Weight:
398.2140
IUPAC Name:
2-(3-iodoprop-2-ynoxy)ethanol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C7H8O3S.C5H7IO2/c1-6-2-4-7(5-3-6)11(8,9)10;6-2-1-4-8-5-3-7/h2-5H,1H3,(H,8,9,10);7H,3-5H2
InChI Key:
UZKWLHAVIKGZDH-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCCOCC#CI
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.968g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.211g/mol
Monoisotopic Mass:
397.968g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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