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23170-92-5 | 2-Hexanol, 2-benzenesulfonate
CAS No: 23170-92-5 Catalog No: AG002MFS MDL No:
Product Description
Catalog Number:
AG002MFS
Chemical Name:
2-Hexanol, 2-benzenesulfonate
CAS Number:
23170-92-5
Molecular Formula:
C12H18O3S
Molecular Weight:
242.3345
IUPAC Name:
benzenesulfonic acid;hexan-2-ol
InChI:
InChI=1S/C6H6O3S.C6H14O/c7-10(8,9)6-4-2-1-3-5-6;1-3-4-5-6(2)7/h1-5H,(H,7,8,9);6-7H,3-5H2,1-2H3
InChI Key:
LKULEPDMAYBVQZ-UHFFFAOYSA-N
SMILES:
CCCCC(OS(=O)(=O)c1ccccc1)C
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.108g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
260.348g/mol
Monoisotopic Mass:
260.108g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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