[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium

C32H40F2IO5S2+ — CID 90748544

IUPAC[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H39F2IO5S2/c1-31(2,3)26-20-22-29(23-21-26)41(27-16-10-8-11-17-27,28-18-12-9-13-19-28)40-42(37,38)32(33,34)30(36)39-25-15-7-5-4-6-14-24-35/h8-13,16-23H,4-7,14-15,24-25H2,1-3H3/p+1
InChIKeyFDCAMDWSUNOTIZ-UHFFFAOYSA-O
MW733.70 g/mol
LogP9.52
Rot. Bonds15

About [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium

[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium (PubChem CID 90748544) has the molecular formula C32H40F2IO5S2+ and a molecular weight of 733.70 g/mol. Its IUPAC name is [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium.

Molecular Properties

Compound Name[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium
PubChem CID90748544
Molecular FormulaC32H40F2IO5S2+
Molecular Weight733.70 g/mol
Exact Mass733.13
IUPAC Name[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H39F2IO5S2/c1-31(2,3)26-20-22-29(23-21-26)41(27-16-10-8-11-17-27,28-18-12-9-13-19-28)40-42(37,38)32(33,34)30(36)39-25-15-7-5-4-6-14-24-35/h8-13,16-23H,4-7,14-15,24-25H2,1-3H3/p+1
InChIKeyFDCAMDWSUNOTIZ-UHFFFAOYSA-O
XLogP9.52
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.70
LogP ≤ 59.52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium with MolForge

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Related Compounds

[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
4-Tert-butylphenyldiphenylsulfonium 2-pivaloyloxy-1,1-difluoroethanesulfonate
CID 86632754
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
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
(4-Tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 87123735
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
1,1-Difluoro-2-(19-iodononadecoxy)-2-oxoethanesulfonate;triphenylsulfanium
CID 87123765

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium?
The IUPAC name of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium (CID 90748544) is [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium.
What is the SMILES notation for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium?
The canonical SMILES for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium is CC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCI)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium?
The InChIKey is FDCAMDWSUNOTIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39F2IO5S2/c1-31(2,3)26-20-22-29(23-21-26)41(27-16-10-8-11-17-27,28-18-12-9-13-19-28)40-42(37,38)32(33,34)30(36)39-25-15-7-5-4-6-14-24-35/h8-13,16-23H,4-7,14-15,24-25H2,1-3H3/p+1.
What are the key properties of [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium?
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium has a molecular weight of 733.70 g/mol, XLogP of 9.52, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-[1,1-difluoro-2-(8-iodooctoxy)-2-oxoethyl]sulfonyloxidanium is sourced from PubChem (CID 90748544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).