(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane

C20H16F12O2S — CID 161312119

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane
SMILESC=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.OC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.S
InChIInChI=1S/C10H8F6O2.C10H6F6.H2S/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;/h1-3,8,17-18H,4H2;2-5H,1H2;1H2/t8-;;/m1../s1
InChIKeyVJALOYPGXIWQMK-YCBDHFTFSA-N
MW548.39 g/mol
LogP7.23
Rot. Bonds3

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane (PubChem CID 161312119) has the molecular formula C20H16F12O2S and a molecular weight of 548.39 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane
PubChem CID161312119
Molecular FormulaC20H16F12O2S
Molecular Weight548.39 g/mol
Exact Mass548.07
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane
SMILESC=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.OC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.S
InChIInChI=1S/C10H8F6O2.C10H6F6.H2S/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;/h1-3,8,17-18H,4H2;2-5H,1H2;1H2/t8-;;/m1../s1
InChIKeyVJALOYPGXIWQMK-YCBDHFTFSA-N
XLogP7.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene
CID 157054170
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 175586599
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
2-[3-ethenyl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20829137
2-cyclopentyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 115351165
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 70189456
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
(Z)-4-[3,5-bis(trifluoromethyl)phenyl]but-3-en-1-ol
CID 118168632
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane (CID 161312119) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane is C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.OC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.S.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane?
The InChIKey is VJALOYPGXIWQMK-YCBDHFTFSA-N. The full InChI is InChI=1S/C10H8F6O2.C10H6F6.H2S/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16;/h1-3,8,17-18H,4H2;2-5H,1H2;1H2/t8-;;/m1../s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane has a molecular weight of 548.39 g/mol, XLogP of 7.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol;1-ethenyl-3,5-bis(trifluoromethyl)benzene;sulfane is sourced from PubChem (CID 161312119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).