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Home > Fluorides > 116504-93-9
116504-93-9 | 1-Octanol, 2-fluoro-, 1-(4-methylbenzenesulfonate)
CAS No: 116504-93-9 Catalog No: AG000CND MDL No:
Product Description
Catalog Number:
AG000CND
Chemical Name:
1-Octanol, 2-fluoro-, 1-(4-methylbenzenesulfonate)
CAS Number:
116504-93-9
Molecular Formula:
C15H25FO4S
Molecular Weight:
320.4200
IUPAC Name:
2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C8H17FO.C7H8O3S/c1-2-3-4-5-6-8(9)7-10;1-6-2-4-7(5-3-6)11(8,9)10/h8,10H,2-7H2,1H3;2-5H,1H3,(H,8,9,10)
InChI Key:
WIHOFONPJBWLQM-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCCCC(CO)F
Properties
Complexity:
273
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.146g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.419g/mol
Monoisotopic Mass:
320.146g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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