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205985-94-0 | 1,3-Cyclohexadiene-1-carboxylic acid, 5,6-dihydroxy-4-(trifluoromethyl)-, (5S,6R)-
CAS No: 205985-94-0 Catalog No: AG002AFY MDL No:
Product Description
Catalog Number:
AG002AFY
Chemical Name:
1,3-Cyclohexadiene-1-carboxylic acid, 5,6-dihydroxy-4-(trifluoromethyl)-, (5S,6R)-
CAS Number:
205985-94-0
Molecular Formula:
C8H7F3O4
Molecular Weight:
224.1340
IUPAC Name:
(5S,6R)-5,6-dihydroxy-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
InChI:
InChI=1S/C8H7F3O4/c9-8(10,11)4-2-1-3(7(14)15)5(12)6(4)13/h1-2,5-6,12-13H,(H,14,15)/t5-,6+/m1/s1
InChI Key:
YUOHBYLMNYOSKZ-RITPCOANSA-N
SMILES:
OC(=O)C1=CC=C([C@@H]([C@@H]1O)O)C(F)(F)F
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
224.03g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
224.135g/mol
Monoisotopic Mass:
224.03g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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