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

C45H41F9O6S2 — CID 139785767

IUPAC[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C45H41F9O6S2/c1-40(2,3)58-32-17-23-35(24-18-32)61(36-25-19-33(20-26-36)59-41(4,5)6,60-62(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)34-21-15-31(16-22-34)57-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3
InChIKeyDBNOZQBTZLDXTO-UHFFFAOYSA-N
MW912.93 g/mol
LogP13.90
Rot. Bonds13

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

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139785767) has the molecular formula C45H41F9O6S2 and a molecular weight of 912.93 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139785767
Molecular FormulaC45H41F9O6S2
Molecular Weight912.93 g/mol
Exact Mass912.22
IUPAC Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C45H41F9O6S2/c1-40(2,3)58-32-17-23-35(24-18-32)61(36-25-19-33(20-26-36)59-41(4,5)6,60-62(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)34-21-15-31(16-22-34)57-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3
InChIKeyDBNOZQBTZLDXTO-UHFFFAOYSA-N
XLogP13.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.93
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
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Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139785767) is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)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(OCc3cc4ccccc4c4ccccc34)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DBNOZQBTZLDXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F9O6S2/c1-40(2,3)58-32-17-23-35(24-18-32)61(36-25-19-33(20-26-36)59-41(4,5)6,60-62(55,56)45(53,54)43(48,49)42(46,47)44(50,51)52)34-21-15-31(16-22-34)57-28-30-27-29-11-7-8-12-37(29)39-14-10-9-13-38(30)39/h7-27H,28H2,1-6H3.
What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 912.93 g/mol, XLogP of 13.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139785767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).