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2069-36-5 | Phenol, 2,3,4,5,6-pentafluoro-, 1-(4-methylbenzenesulfonate)
CAS No: 2069-36-5 Catalog No: AG002IRA MDL No:MFCD00060056
Product Description
Catalog Number:
AG002IRA
Chemical Name:
Phenol, 2,3,4,5,6-pentafluoro-, 1-(4-methylbenzenesulfonate)
CAS Number:
2069-36-5
Molecular Formula:
C13H9F5O4S
Molecular Weight:
356.2652
MDL Number:
MFCD00060056
IUPAC Name:
(2,3,4,5,6-pentafluorophenyl) 4-methylbenzenesulfonate
InChI:
InChI=1S/C13H7F5O3S/c1-6-2-4-7(5-3-6)22(19,20)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
InChI Key:
IMTDUXYMXVJZPD-UHFFFAOYSA-N
SMILES:
Fc1c(O)c(F)c(c(c1F)F)F.Cc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.004g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
338.248g/mol
Monoisotopic Mass:
338.004g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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