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79797-11-8 | 5-Hexyn-1-ol, benzenesulfonate
CAS No: 79797-11-8 Catalog No: AG005H8Q MDL No:
Product Description
Catalog Number:
AG005H8Q
Chemical Name:
5-Hexyn-1-ol, benzenesulfonate
CAS Number:
79797-11-8
Molecular Formula:
C12H16O4S
Molecular Weight:
256.3180
IUPAC Name:
benzenesulfonic acid;hex-5-yn-1-ol
InChI:
InChI=1S/C6H6O3S.C6H10O/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-5-6-7/h1-5H,(H,7,8,9);1,7H,3-6H2
InChI Key:
BGXOMMQBMBXARQ-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccccc1.OCCCCC#C
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.077g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.316g/mol
Monoisotopic Mass:
256.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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