[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C34H39F3O9S2 — CID 139709055

IUPAC[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1cccc(OC2CCCCO2)c1)(c1cccc(OC2CCCCO2)c1)c1cccc(OC2CCCCO2)c1)C(F)(F)F
InChIInChI=1S/C34H39F3O9S2/c35-34(36,37)48(38,39)46-47(28-13-7-10-25(22-28)43-31-16-1-4-19-40-31,29-14-8-11-26(23-29)44-32-17-2-5-20-41-32)30-15-9-12-27(24-30)45-33-18-3-6-21-42-33/h7-15,22-24,31-33H,1-6,16-21H2
InChIKeyBOEKPMXQYWWWPB-UHFFFAOYSA-N
MW712.81 g/mol
LogP8.47
Rot. Bonds11

About [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139709055) has the molecular formula C34H39F3O9S2 and a molecular weight of 712.81 g/mol. Its IUPAC name is [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139709055
Molecular FormulaC34H39F3O9S2
Molecular Weight712.81 g/mol
Exact Mass712.20
IUPAC Name[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1cccc(OC2CCCCO2)c1)(c1cccc(OC2CCCCO2)c1)c1cccc(OC2CCCCO2)c1)C(F)(F)F
InChIInChI=1S/C34H39F3O9S2/c35-34(36,37)48(38,39)46-47(28-13-7-10-25(22-28)43-31-16-1-4-19-40-31,29-14-8-11-26(23-29)44-32-17-2-5-20-41-32)30-15-9-12-27(24-30)45-33-18-3-6-21-42-33/h7-15,22-24,31-33H,1-6,16-21H2
InChIKeyBOEKPMXQYWWWPB-UHFFFAOYSA-N
XLogP8.47
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)oxane
CID 5067264
[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate
CID 166661911
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
2-phenoxyoxolane
CID 11030163
(2S)-2-phenoxyoxolane
CID 86339377
(2R)-2-phenoxyoxolane
CID 86339376
4-(oxan-2-yloxy)benzoic acid
CID 11183645
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
4-[3-(oxan-2-yloxy)phenyl]benzamide
CID 139985514
2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
(2R)-2-[3-(2-chloroprop-2-enyl)phenoxy]oxane
CID 97044046
(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 166661935

Frequently Asked Questions

What is the IUPAC name of [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139709055) is [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1cccc(OC2CCCCO2)c1)(c1cccc(OC2CCCCO2)c1)c1cccc(OC2CCCCO2)c1)C(F)(F)F.
What is the InChIKey of [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is BOEKPMXQYWWWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O9S2/c35-34(36,37)48(38,39)46-47(28-13-7-10-25(22-28)43-31-16-1-4-19-40-31,29-14-8-11-26(23-29)44-32-17-2-5-20-41-32)30-15-9-12-27(24-30)45-33-18-3-6-21-42-33/h7-15,22-24,31-33H,1-6,16-21H2.
What are the key properties of [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 712.81 g/mol, XLogP of 8.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139709055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).