[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C36H39F5O3S2 — CID 87832226

IUPAC[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H39F5O3S2/c1-34(2,3)22-10-16-25(17-11-22)45(26-18-12-23(13-19-26)35(4,5)6,27-20-14-24(15-21-27)36(7,8)9)44-46(42,43)33-31(40)29(38)28(37)30(39)32(33)41/h10-21H,1-9H3
InChIKeyBBQCSHJUILQEPZ-UHFFFAOYSA-N
MW678.83 g/mol
LogP10.88
Rot. Bonds6

About [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 87832226) has the molecular formula C36H39F5O3S2 and a molecular weight of 678.83 g/mol. Its IUPAC name is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID87832226
Molecular FormulaC36H39F5O3S2
Molecular Weight678.83 g/mol
Exact Mass678.23
IUPAC Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C36H39F5O3S2/c1-34(2,3)22-10-16-25(17-11-22)45(26-18-12-23(13-19-26)35(4,5)6,27-20-14-24(15-21-27)36(7,8)9)44-46(42,43)33-31(40)29(38)28(37)30(39)32(33)41/h10-21H,1-9H3
InChIKeyBBQCSHJUILQEPZ-UHFFFAOYSA-N
XLogP10.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[tris(4-fluorophenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997886
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
[(4-fluorophenyl)-bis(4-methylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139997930
[(4-methylsulfanylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 140512560
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
1-tert-butyl-4-iodobenzene;fluoro 2,3,4,5,6-pentafluorobenzenesulfonate
CID 175318605
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87415617
[(2-methylphenyl)-diphenyl-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87484191
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 91006333
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate
CID 87387967

Frequently Asked Questions

What is the IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 87832226) is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is CC(C)(C)c1ccc(S(OS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is BBQCSHJUILQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F5O3S2/c1-34(2,3)22-10-16-25(17-11-22)45(26-18-12-23(13-19-26)35(4,5)6,27-20-14-24(15-21-27)36(7,8)9)44-46(42,43)33-31(40)29(38)28(37)30(39)32(33)41/h10-21H,1-9H3.
What are the key properties of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 678.83 g/mol, XLogP of 10.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 87832226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).