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117476-28-5 | Ethanol, 2,2'-[sulfonylbis[(2,6-dimethyl-4,1-phenylene)oxy]]bis- (9CI)
CAS No: 117476-28-5 Catalog No: AG000ECN MDL No:
Product Description
Catalog Number:
AG000ECN
Chemical Name:
Ethanol, 2,2'-[sulfonylbis[(2,6-dimethyl-4,1-phenylene)oxy]]bis- (9CI)
CAS Number:
117476-28-5
Molecular Formula:
C20H26O6S
Molecular Weight:
394.4818
IUPAC Name:
2-[4-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]sulfonyl-2,6-dimethylphenoxy]ethanol
InChI:
InChI=1S/C20H26O6S/c1-13-9-17(10-14(2)19(13)25-7-5-21)27(23,24)18-11-15(3)20(16(4)12-18)26-8-6-22/h9-12,21-22H,5-8H2,1-4H3
InChI Key:
ITUYOLVNKMPTOF-UHFFFAOYSA-N
SMILES:
OCCOc1c(C)cc(cc1C)S(=O)(=O)c1cc(C)c(c(c1)C)OCCO
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.145g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
394.482g/mol
Monoisotopic Mass:
394.145g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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