1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol

C20H14F12O2S2Se — CID 15514696

IUPAC1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
SMILESOC([C@@H](Sc1ccccc1)[Se][C@H](Sc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H14F12O2S2Se/c21-17(22,23)15(33,18(24,25)26)13(35-11-7-3-1-4-8-11)37-14(36-12-9-5-2-6-10-12)16(34,19(27,28)29)20(30,31)32/h1-10,13-14,33-34H/t13-,14-/m0/s1
InChIKeyURUSUAZZVXXEDR-KBPBESRZSA-N
MW657.40 g/mol
LogP6.64
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol (PubChem CID 15514696) has the molecular formula C20H14F12O2S2Se and a molecular weight of 657.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
PubChem CID15514696
Molecular FormulaC20H14F12O2S2Se
Molecular Weight657.40 g/mol
Exact Mass657.94
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
SMILESOC([C@@H](Sc1ccccc1)[Se][C@H](Sc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H14F12O2S2Se/c21-17(22,23)15(33,18(24,25)26)13(35-11-7-3-1-4-8-11)37-14(36-12-9-5-2-6-10-12)16(34,19(27,28)29)20(30,31)32/h1-10,13-14,33-34H/t13-,14-/m0/s1
InChIKeyURUSUAZZVXXEDR-KBPBESRZSA-N
XLogP6.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.40
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[(R)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514697
(3S,7S)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 15514698
(3S,7R)-3,7-bis(phenylsulfanyl)-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 15514699
1,1,1-Trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol
CID 24874147
2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 134881956
(3R,7S)-3-(disulfanyl)-7-phenylsulfanyl-2,2,6,6-tetrakis(trifluoromethyl)-1,5-dioxa-4lambda4-selenaspiro[3.3]heptane
CID 134926168
Phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
CID 135013381
[1,1,1-Trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium
CID 135013504
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
1,1,1-Trifluoro-2-methyl-3-(4-phenylsulfonylphenylthio)propan-2-ol
CID 19939306
Diphenyl-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]sulfanium
CID 20802364
Triphenylsulfonium 3,3,3-trifluoro-2-hydroxy-2-trifluoromethylpropane-1-sulfonate
CID 86644254

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol (CID 15514696) is 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol is OC([C@@H](Sc1ccccc1)[Se][C@H](Sc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol?
The InChIKey is URUSUAZZVXXEDR-KBPBESRZSA-N. The full InChI is InChI=1S/C20H14F12O2S2Se/c21-17(22,23)15(33,18(24,25)26)13(35-11-7-3-1-4-8-11)37-14(36-12-9-5-2-6-10-12)16(34,19(27,28)29)20(30,31)32/h1-10,13-14,33-34H/t13-,14-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol has a molecular weight of 657.40 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol is sourced from PubChem (CID 15514696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).