[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium

C28H24F5O3S2+ — CID 91006333

IUPAC[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23F5O3S2/c1-28(2,3)18-14-16-21(17-15-18)37(19-10-6-4-7-11-19,20-12-8-5-9-13-20)36-38(34,35)27-25(32)23(30)22(29)24(31)26(27)33/h4-17H,1-3H3/p+1
InChIKeyMEHBREMAQKXPAQ-UHFFFAOYSA-O
MW567.62 g/mol
LogP8.36
Rot. Bonds6

About [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium

[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium (PubChem CID 91006333) has the molecular formula C28H24F5O3S2+ and a molecular weight of 567.62 g/mol. Its IUPAC name is [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
PubChem CID91006333
Molecular FormulaC28H24F5O3S2+
Molecular Weight567.62 g/mol
Exact Mass567.11
IUPAC Name[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H23F5O3S2/c1-28(2,3)18-14-16-21(17-15-18)37(19-10-6-4-7-11-19,20-12-8-5-9-13-20)36-38(34,35)27-25(32)23(30)22(29)24(31)26(27)33/h4-17H,1-3H3/p+1
InChIKeyMEHBREMAQKXPAQ-UHFFFAOYSA-O
XLogP8.36
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 58.36
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 57185444
[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90912410
methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
CID 57183469
benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 91335174
[[3-(2-ethoxyethoxy)phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 57130332
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate
CID 175318605

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
The IUPAC name of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium (CID 91006333) is [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium.
What is the SMILES notation for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
The canonical SMILES for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium is CC(C)(C)c1ccc(S([OH+]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
The InChIKey is MEHBREMAQKXPAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23F5O3S2/c1-28(2,3)18-14-16-21(17-15-18)37(19-10-6-4-7-11-19,20-12-8-5-9-13-20)36-38(34,35)27-25(32)23(30)22(29)24(31)26(27)33/h4-17H,1-3H3/p+1.
What are the key properties of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium?
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium has a molecular weight of 567.62 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium is sourced from PubChem (CID 91006333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).