[2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium

C38H52BrF2O5S2+ — CID 91168972

IUPAC[2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H51BrF2O5S2/c1-35(2,3)28-14-20-31(21-15-28)47(32-22-16-29(17-23-32)36(4,5)6,33-24-18-30(19-25-33)37(7,8)9)46-48(43,44)38(40,41)34(42)45-27-13-11-10-12-26-39/h14-25H,10-13,26-27H2,1-9H3/p+1
InChIKeyBFKIEMKNANZWGS-UHFFFAOYSA-O
MW770.86 g/mol
LogP11.29
Rot. Bonds13

About [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium

[2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium (PubChem CID 91168972) has the molecular formula C38H52BrF2O5S2+ and a molecular weight of 770.86 g/mol. Its IUPAC name is [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Name[2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
PubChem CID91168972
Molecular FormulaC38H52BrF2O5S2+
Molecular Weight770.86 g/mol
Exact Mass769.24
IUPAC Name[2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H51BrF2O5S2/c1-35(2,3)28-14-20-31(21-15-28)47(32-22-16-29(17-23-32)36(4,5)6,33-24-18-30(19-25-33)37(7,8)9)46-48(43,44)38(40,41)34(42)45-27-13-11-10-12-26-39/h14-25H,10-13,26-27H2,1-9H3/p+1
InChIKeyBFKIEMKNANZWGS-UHFFFAOYSA-O
XLogP11.29
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.86
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium with MolForge

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Related Compounds

4-Tert-butylphenyldiphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632754
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633
[2-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate
CID 87118524
(4-Tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 87123727
2-(20-Bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87123740
20-Bromoicosyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87123742
Bis(2-tert-butylphenyl)-(4-fluorophenyl)sulfanium;1,1-difluoro-2-(8-iodooctoxy)-2-oxoethanesulfonate
CID 87123743
8-Iodooctyl 2-[bis(4-tert-butylphenyl)-(4-fluorophenyl)-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 87123746
2-(12-Bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 87123747
12-Bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylacetate
CID 87123749
2-(12-Bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(2-methylphenyl)-diphenylsulfanium
CID 87123750
13-Bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylacetate
CID 87123758

Frequently Asked Questions

What is the IUPAC name of [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
The IUPAC name of [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium (CID 91168972) is [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
The canonical SMILES for [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium is CC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
The InChIKey is BFKIEMKNANZWGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H51BrF2O5S2/c1-35(2,3)28-14-20-31(21-15-28)47(32-22-16-29(17-23-32)36(4,5)6,33-24-18-30(19-25-33)37(7,8)9)46-48(43,44)38(40,41)34(42)45-27-13-11-10-12-26-39/h14-25H,10-13,26-27H2,1-9H3/p+1.
What are the key properties of [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium?
[2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium has a molecular weight of 770.86 g/mol, XLogP of 11.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromohexoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 91168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).