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116113-94-1 | 1,1-Heptanediol, dimethanesulfonate (9CI)
CAS No: 116113-94-1 Catalog No: AG000BOD MDL No:
Product Description
Catalog Number:
AG000BOD
Chemical Name:
1,1-Heptanediol, dimethanesulfonate (9CI)
CAS Number:
116113-94-1
Molecular Formula:
C9H20O6S2
Molecular Weight:
288.3815
IUPAC Name:
heptane-1,1-diol;methanesulfonic acid
InChI:
InChI=1S/C7H16O2.2CH4O3S/c1-2-3-4-5-6-7(8)9;2*1-5(2,3)4/h7-9H,2-6H2,1H3;2*1H3,(H,2,3,4)
InChI Key:
BXUGGUAIHFQCMY-UHFFFAOYSA-N
SMILES:
CCCCCCC(OS(=O)(=O)C)OS(=O)(=O)C
Properties
Complexity:
145
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.091g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
324.403g/mol
Monoisotopic Mass:
324.091g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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