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

C34H21F10O2S+ — CID 88553199

IUPAC(4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H21F10O2S/c1-34(2,3)16-4-10-19(11-5-16)47(20-12-6-17(7-13-20)45-32-28(41)24(37)22(35)25(38)29(32)42)21-14-8-18(9-15-21)46-33-30(43)26(39)23(36)27(40)31(33)44/h4-15H,1-3H3/q+1
InChIKeyXKDOVNQZKQPBEF-UHFFFAOYSA-N
MW683.59 g/mol
LogP11.06
Rot. Bonds7

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

(4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium (PubChem CID 88553199) has the molecular formula C34H21F10O2S+ and a molecular weight of 683.59 g/mol. Its IUPAC name is (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium
PubChem CID88553199
Molecular FormulaC34H21F10O2S+
Molecular Weight683.59 g/mol
Exact Mass683.11
IUPAC Name(4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H21F10O2S/c1-34(2,3)16-4-10-19(11-5-16)47(20-12-6-17(7-13-20)45-32-28(41)24(37)22(35)25(38)29(32)42)21-14-8-18(9-15-21)46-33-30(43)26(39)23(36)27(40)31(33)44/h4-15H,1-3H3/q+1
InChIKeyXKDOVNQZKQPBEF-UHFFFAOYSA-N
XLogP11.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.59
LogP ≤ 511.06
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)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium (CID 88553199) is (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium is CC(C)(C)c1ccc([S+](c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)c2ccc(Oc3c(F)c(F)c(F)c(F)c3F)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium?
The InChIKey is XKDOVNQZKQPBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F10O2S/c1-34(2,3)16-4-10-19(11-5-16)47(20-12-6-17(7-13-20)45-32-28(41)24(37)22(35)25(38)29(32)42)21-14-8-18(9-15-21)46-33-30(43)26(39)23(36)27(40)31(33)44/h4-15H,1-3H3/q+1.
What are the key properties of (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium?
(4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium has a molecular weight of 683.59 g/mol, XLogP of 11.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-bis[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]sulfanium is sourced from PubChem (CID 88553199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).