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7599-15-7 | 7,7-BIS(BENZYLSULFANYL)HEPTANE-1,2,3,4,5,6-HEXOL
CAS No: 7599-15-7 Catalog No: AG005GT5 MDL No:
Product Description
Catalog Number:
AG005GT5
Chemical Name:
7,7-BIS(BENZYLSULFANYL)HEPTANE-1,2,3,4,5,6-HEXOL
CAS Number:
7599-15-7
Molecular Formula:
C21H28O6S2
Molecular Weight:
440.5734
IUPAC Name:
7,7-bis(benzylsulfanyl)heptane-1,2,3,4,5,6-hexol
InChI:
InChI=1S/C21H28O6S2/c22-11-16(23)17(24)18(25)19(26)20(27)21(28-12-14-7-3-1-4-8-14)29-13-15-9-5-2-6-10-15/h1-10,16-27H,11-13H2
InChI Key:
NJCIDBPNLIYTGQ-UHFFFAOYSA-N
SMILES:
OCC(C(C(C(C(C(SCc1ccccc1)SCc1ccccc1)O)O)O)O)O
NSC Number:
405941
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.133g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
440.569g/mol
Monoisotopic Mass:
440.133g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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