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80791-12-4 | Benzoic acid, 4-(heptadecafluorooctyl)-, methyl ester
CAS No: 80791-12-4 Catalog No: AG0051EV MDL No:
Product Description
Catalog Number:
AG0051EV
Chemical Name:
Benzoic acid, 4-(heptadecafluorooctyl)-, methyl ester
CAS Number:
80791-12-4
Molecular Formula:
C16H7F17O2
Molecular Weight:
554.1984
IUPAC Name:
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzoate
InChI:
InChI=1S/C16H7F17O2/c1-35-8(34)6-2-4-7(5-3-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3
InChI Key:
UOZJBVUVOFTXGP-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Properties
Complexity:
777
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
554.017g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
554.203g/mol
Monoisotopic Mass:
554.017g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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