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85375-43-5 | 3-Butyn-1-ol, 4-phenyl-, 4-methylbenzenesulfonate
CAS No: 85375-43-5 Catalog No: AG004U1V MDL No:
Product Description
Catalog Number:
AG004U1V
Chemical Name:
3-Butyn-1-ol, 4-phenyl-, 4-methylbenzenesulfonate
CAS Number:
85375-43-5
Molecular Formula:
C17H18O4S
Molecular Weight:
318.3874
IUPAC Name:
4-methylbenzenesulfonic acid;4-phenylbut-3-yn-1-ol
InChI:
InChI=1S/C10H10O.C7H8O3S/c11-9-5-4-8-10-6-2-1-3-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,11H,5,9H2;2-5H,1H3,(H,8,9,10)
InChI Key:
HYRYBSTXCXTXAC-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.OCCC#Cc1ccccc1
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.093g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.387g/mol
Monoisotopic Mass:
318.093g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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