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88489-83-2 | Benzoic acid, 3-[[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]sulfonyl]-
CAS No: 88489-83-2 Catalog No: AG0049QX MDL No:
Product Description
Catalog Number:
AG0049QX
Chemical Name:
Benzoic acid, 3-[[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]sulfonyl]-
CAS Number:
88489-83-2
Molecular Formula:
C11H5F9O4S
Molecular Weight:
404.2056
IUPAC Name:
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonylbenzoic acid
InChI:
InChI=1S/C11H5F9O4S/c12-9(13,14)8(10(15,16)17,11(18,19)20)25(23,24)6-3-1-2-5(4-6)7(21)22/h1-4H,(H,21,22)
InChI Key:
MSGZGBQJGLMIAC-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.976g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.203g/mol
Monoisotopic Mass:
403.976g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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