Chemical ID: 4820684

Cc1cc(c(c(=O)o1)SC(C(C(F)(F)F)F)(F)F)O
Chemical ID:
4820684
Name [?]:
3-(1,1,2,3,3,3-hexafluoropropylsulfanyl)-4-hydroxy-6-methyl-pyran-2-one
SMILES [?]:
Cc1cc(c(c(=O)o1)SC(C(C(F)(F)F)F)(F)F)O
InChi [?]:
InChI=1/C9H6F6O3S/c1-3-2-4(16)5(6(17)18-3)19-9(14,15)7(10)8(11,12)13/h2,7,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,2,4,5,6,11,12,10,16,13,14,15,17,18,19,7,8,9/E:(11,12,13)(14,15)/rA:19cCCCCCCOOSCCCFFFFFFO/rB:s1;d2;s3;d4;s5;d6;s2s6;s5;s9;s10;s11;s12;s12;s12;s11;s10;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6F6O3S
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:4.59869
Area:401.414
Solvation:-5.43666
Coulombic:-64.9436
Bond Count [?]
All:19
Single:16
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:308.199
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.62
LogP (Chemaxon):3.47

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue