8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

C36H46F3IO5S2 — CID 140547792

IUPAC8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCC(C)(C)c1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c1ccc(F)cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C36H46F3IO5S2/c1-34(2,3)29-17-11-13-19-31(29)46(28-23-21-27(37)22-24-28,32-20-14-12-18-30(32)35(4,5)6)45-47(42,43)36(38,39)33(41)44-26-16-10-8-7-9-15-25-40/h11-14,17-24H,7-10,15-16,25-26H2,1-6H3
InChIKeyQMNWPXIMPZBSJT-UHFFFAOYSA-N
MW806.79 g/mol
LogP10.88
Rot. Bonds15

About 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (PubChem CID 140547792) has the molecular formula C36H46F3IO5S2 and a molecular weight of 806.79 g/mol. Its IUPAC name is 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Name8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
PubChem CID140547792
Molecular FormulaC36H46F3IO5S2
Molecular Weight806.79 g/mol
Exact Mass806.18
IUPAC Name8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCC(C)(C)c1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c1ccc(F)cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C36H46F3IO5S2/c1-34(2,3)29-17-11-13-19-31(29)46(28-23-21-27(37)22-24-28,32-20-14-12-18-30(32)35(4,5)6)45-47(42,43)36(38,39)33(41)44-26-16-10-8-7-9-15-25-40/h11-14,17-24H,7-10,15-16,25-26H2,1-6H3
InChIKeyQMNWPXIMPZBSJT-UHFFFAOYSA-N
XLogP10.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.79
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
4-Tert-butylphenyldiphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632754
(t-Butylphenyl)(diphenyl)sulfonium 1,1-difluoro-2-(methacryloyloxy)ethane-1-sulfonate
CID 86667398
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
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

Frequently Asked Questions

What is the IUPAC name of 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (CID 140547792) is 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is CC(C)(C)c1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c1ccc(F)cc1)c1ccccc1C(C)(C)C.
What is the InChIKey of 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The InChIKey is QMNWPXIMPZBSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3IO5S2/c1-34(2,3)29-17-11-13-19-31(29)46(28-23-21-27(37)22-24-28,32-20-14-12-18-30(32)35(4,5)6)45-47(42,43)36(38,39)33(41)44-26-16-10-8-7-9-15-25-40/h11-14,17-24H,7-10,15-16,25-26H2,1-6H3.
What are the key properties of 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate has a molecular weight of 806.79 g/mol, XLogP of 10.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodooctyl 2-[bis(2-tert-butylphenyl)-(4-fluorophenyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 140547792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).