[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

C44H41F3O8S2 — CID 139785778

IUPAC[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C44H41F3O8S2/c45-44(46,47)57(48,49)55-56(37-23-17-34(18-24-37)53-42-13-5-7-27-50-42,38-25-19-35(20-26-38)54-43-14-6-8-28-51-43)36-21-15-33(16-22-36)52-30-32-29-31-9-1-2-10-39(31)41-12-4-3-11-40(32)41/h1-4,9-12,15-26,29,42-43H,5-8,13-14,27-28,30H2
InChIKeyZRQQYTOPFHOFJB-UHFFFAOYSA-N
MW818.93 g/mol
LogP11.45
Rot. Bonds12

About [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785778) has the molecular formula C44H41F3O8S2 and a molecular weight of 818.93 g/mol. Its IUPAC name is [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139785778
Molecular FormulaC44H41F3O8S2
Molecular Weight818.93 g/mol
Exact Mass818.22
IUPAC Name[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C44H41F3O8S2/c45-44(46,47)57(48,49)55-56(37-23-17-34(18-24-37)53-42-13-5-7-27-50-42,38-25-19-35(20-26-38)54-43-14-6-8-28-51-43)36-21-15-33(16-22-36)52-30-32-29-31-9-1-2-10-39(31)41-12-4-3-11-40(32)41/h1-4,9-12,15-26,29,42-43H,5-8,13-14,27-28,30H2
InChIKeyZRQQYTOPFHOFJB-UHFFFAOYSA-N
XLogP11.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[[4-[[4-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-lambda4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
3-[[2,4-Difluoro-3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]phenoxy]methyl]-1-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]-7-[3-[[1,1,1,3,3,3-hexafluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-yl]oxymethyl]naphthalen-1-yl]naphthalene
CID 123856326
[Bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785749
[[2-(2-Phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785753
[[4-(Phenanthren-9-ylmethoxy)phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785757
[Bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785758
[Bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785760
[Bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785765
[Bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785766
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785767
[Bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785770
[Bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785771

Frequently Asked Questions

What is the IUPAC name of [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785778) is [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccc(OCc2cc3ccccc3c3ccccc23)cc1)(c1ccc(OC2CCCCO2)cc1)c1ccc(OC2CCCCO2)cc1)C(F)(F)F.
What is the InChIKey of [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is ZRQQYTOPFHOFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3O8S2/c45-44(46,47)57(48,49)55-56(37-23-17-34(18-24-37)53-42-13-5-7-27-50-42,38-25-19-35(20-26-38)54-43-14-6-8-28-51-43)36-21-15-33(16-22-36)52-30-32-29-31-9-1-2-10-39(31)41-12-4-3-11-40(32)41/h1-4,9-12,15-26,29,42-43H,5-8,13-14,27-28,30H2.
What are the key properties of [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 818.93 g/mol, XLogP of 11.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).