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

C55H61F9O9S2 — CID 139785765

IUPAC[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1OC(C)(C)C
InChIInChI=1S/C55H61F9O9S2/c1-48(2,3)69-42-27-25-37(32-45(42)71-50(7,8)9)74(38-26-28-43(70-49(4,5)6)46(33-38)72-51(10,11)12,73-75(65,66)55(63,64)53(58,59)52(56,57)54(60,61)62)47-24-18-17-23-44(47)68-34-67-30-29-36-31-35-19-13-14-20-39(35)41-22-16-15-21-40(36)41/h13-28,31-33H,29-30,34H2,1-12H3
InChIKeyBMUXKASQXWCDIL-UHFFFAOYSA-N
MW1101.20 g/mol
LogP16.27
Rot. Bonds18

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

[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785765) has the molecular formula C55H61F9O9S2 and a molecular weight of 1101.20 g/mol. Its IUPAC name is [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139785765
Molecular FormulaC55H61F9O9S2
Molecular Weight1101.20 g/mol
Exact Mass1100.36
IUPAC Name[bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1OC(C)(C)C
InChIInChI=1S/C55H61F9O9S2/c1-48(2,3)69-42-27-25-37(32-45(42)71-50(7,8)9)74(38-26-28-43(70-49(4,5)6)46(33-38)72-51(10,11)12,73-75(65,66)55(63,64)53(58,59)52(56,57)54(60,61)62)47-24-18-17-23-44(47)68-34-67-30-29-36-31-35-19-13-14-20-39(35)41-22-16-15-21-40(36)41/h13-28,31-33H,29-30,34H2,1-12H3
InChIKeyBMUXKASQXWCDIL-UHFFFAOYSA-N
XLogP16.27
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.20
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[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[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
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785774
[Bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785775
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785776

Frequently Asked Questions

What is the IUPAC name of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785765) is [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]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[3,4-bis[(2-methylpropan-2-yl)oxy]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)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1OC(C)(C)C.
What is the InChIKey of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BMUXKASQXWCDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61F9O9S2/c1-48(2,3)69-42-27-25-37(32-45(42)71-50(7,8)9)74(38-26-28-43(70-49(4,5)6)46(33-38)72-51(10,11)12,73-75(65,66)55(63,64)53(58,59)52(56,57)54(60,61)62)47-24-18-17-23-44(47)68-34-67-30-29-36-31-35-19-13-14-20-39(35)41-22-16-15-21-40(36)41/h13-28,31-33H,29-30,34H2,1-12H3.
What are the key properties of [bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[bis[3,4-bis[(2-methylpropan-2-yl)oxy]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 1101.20 g/mol, XLogP of 16.27, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3,4-bis[(2-methylpropan-2-yl)oxy]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 139785765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).