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828249-67-8 | 1,4-Benzenediol, compd. with 1,1'-sulfinylbis[hexane] (1:2)
CAS No: 828249-67-8 Catalog No: AG004XLZ MDL No:
Product Description
Catalog Number:
AG004XLZ
Chemical Name:
1,4-Benzenediol, compd. with 1,1'-sulfinylbis[hexane] (1:2)
CAS Number:
828249-67-8
Molecular Formula:
C30H58O4S2
Molecular Weight:
546.9091
IUPAC Name:
benzene-1,4-diol;1-hexylsulfinylhexane
InChI:
InChI=1S/2C12H26OS.C6H6O2/c2*1-3-5-7-9-11-14(13)12-10-8-6-4-2;7-5-1-2-6(8)4-3-5/h2*3-12H2,1-2H3;1-4,7-8H
InChI Key:
RPVQDHPNKYKKDK-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)O.CCCCCCS(=O)CCCCCC.CCCCCCS(=O)CCCCCC
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
546.378g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
546.91g/mol
Monoisotopic Mass:
546.378g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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