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120349-83-9 | 1,3-Benzenediol, 4-iodo-5-(phenylmethoxy)-, 1-benzenesulfonate
CAS No: 120349-83-9 Catalog No: AG008143 MDL No:
Product Description
Catalog Number:
AG008143
Chemical Name:
1,3-Benzenediol, 4-iodo-5-(phenylmethoxy)-, 1-benzenesulfonate
CAS Number:
120349-83-9
Molecular Formula:
C19H17IO6S
Molecular Weight:
500.3041
IUPAC Name:
benzenesulfonic acid;4-iodo-5-phenylmethoxybenzene-1,3-diol
InChI:
InChI=1S/C13H11IO3.C6H6O3S/c14-13-11(16)6-10(15)7-12(13)17-8-9-4-2-1-3-5-9;7-10(8,9)6-4-2-1-3-5-6/h1-7,15-16H,8H2;1-5H,(H,7,8,9)
InChI Key:
PIPVXDJZIWIUPI-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccccc1.Oc1cc(OCc2ccccc2)c(c(c1)O)I
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
499.979g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
500.303g/mol
Monoisotopic Mass:
499.979g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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