(4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium

C35H24F9O2S+ — CID 88589507

IUPAC(4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium
SMILESCc1c(F)c(F)c(F)c(Oc2ccc([S+](c3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3)c3ccc(C(C)(C)C)cc3)cc2)c1F
InChIInChI=1S/C35H24F9O2S/c1-17-24(36)26(38)30(42)33(25(17)37)45-19-7-13-22(14-8-19)47(21-11-5-18(6-12-21)35(2,3)4)23-15-9-20(10-16-23)46-34-31(43)28(40)27(39)29(41)32(34)44/h5-16H,1-4H3/q+1
InChIKeyADOUMZAFFODRQA-UHFFFAOYSA-N
MW679.62 g/mol
LogP11.22
Rot. Bonds7

About (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium

(4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium (PubChem CID 88589507) has the molecular formula C35H24F9O2S+ and a molecular weight of 679.62 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium
PubChem CID88589507
Molecular FormulaC35H24F9O2S+
Molecular Weight679.62 g/mol
Exact Mass679.13
IUPAC Name(4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium
SMILESCc1c(F)c(F)c(F)c(Oc2ccc([S+](c3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3)c3ccc(C(C)(C)C)cc3)cc2)c1F
InChIInChI=1S/C35H24F9O2S/c1-17-24(36)26(38)30(42)33(25(17)37)45-19-7-13-22(14-8-19)47(21-11-5-18(6-12-21)35(2,3)4)23-15-9-20(10-16-23)46-34-31(43)28(40)27(39)29(41)32(34)44/h5-16H,1-4H3/q+1
InChIKeyADOUMZAFFODRQA-UHFFFAOYSA-N
XLogP11.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium (CID 88589507) is (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium is Cc1c(F)c(F)c(F)c(Oc2ccc([S+](c3ccc(Oc4c(F)c(F)c(F)c(F)c4F)cc3)c3ccc(C(C)(C)C)cc3)cc2)c1F.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium?
The InChIKey is ADOUMZAFFODRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F9O2S/c1-17-24(36)26(38)30(42)33(25(17)37)45-19-7-13-22(14-8-19)47(21-11-5-18(6-12-21)35(2,3)4)23-15-9-20(10-16-23)46-34-31(43)28(40)27(39)29(41)32(34)44/h5-16H,1-4H3/q+1.
What are the key properties of (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium?
(4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium has a molecular weight of 679.62 g/mol, XLogP of 11.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]-[4-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]sulfanium is sourced from PubChem (CID 88589507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).