[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C49H45F9O11S2 — CID 139785775

IUPAC[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)OC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C49H45F9O11S2/c1-44(2,3)67-42(59)65-33-19-23-35(24-20-33)70(36-25-21-34(22-26-36)66-43(60)68-45(4,5)6,69-71(61,62)49(57,58)47(52,53)46(50,51)48(54,55)56)41-18-12-11-17-40(41)64-30-63-28-27-32-29-31-13-7-8-14-37(31)39-16-10-9-15-38(32)39/h7-26,29H,27-28,30H2,1-6H3
InChIKeyHIDUDOOHKIJSCG-UHFFFAOYSA-N
MW1045.00 g/mol
LogP14.19
Rot. Bonds16

About [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785775) has the molecular formula C49H45F9O11S2 and a molecular weight of 1045.00 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139785775
Molecular FormulaC49H45F9O11S2
Molecular Weight1045.00 g/mol
Exact Mass1044.23
IUPAC Name[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)OC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C49H45F9O11S2/c1-44(2,3)67-42(59)65-33-19-23-35(24-20-33)70(36-25-21-34(22-26-36)66-43(60)68-45(4,5)6,69-71(61,62)49(57,58)47(52,53)46(50,51)48(54,55)56)41-18-12-11-17-40(41)64-30-63-28-27-32-29-31-13-7-8-14-37(31)39-16-10-9-15-38(32)39/h7-26,29H,27-28,30H2,1-6H3
InChIKeyHIDUDOOHKIJSCG-UHFFFAOYSA-N
XLogP14.19
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.00
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491175
[[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
Bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491182
[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
[4-[1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785764
[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

Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785775) is [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)(C)OC(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is HIDUDOOHKIJSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45F9O11S2/c1-44(2,3)67-42(59)65-33-19-23-35(24-20-33)70(36-25-21-34(22-26-36)66-43(60)68-45(4,5)6,69-71(61,62)49(57,58)47(52,53)46(50,51)48(54,55)56)41-18-12-11-17-40(41)64-30-63-28-27-32-29-31-13-7-8-14-37(31)39-16-10-9-15-38(32)39/h7-26,29H,27-28,30H2,1-6H3.
What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1045.00 g/mol, XLogP of 14.19, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139785775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).