[2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium

C33H42BrF2O5S2+ — CID 90737342

IUPAC[2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H41BrF2O5S2/c1-28-22-24-31(25-23-28)42(29-18-12-10-13-19-29,30-20-14-11-15-21-30)41-43(38,39)33(35,36)32(37)40-27-17-9-7-5-3-2-4-6-8-16-26-34/h10-15,18-25H,2-9,16-17,26-27H2,1H3/p+1
InChIKeyUENHFWCNGSITRL-UHFFFAOYSA-O
MW700.73 g/mol
LogP10.05
Rot. Bonds19

About [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium

[2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium (PubChem CID 90737342) has the molecular formula C33H42BrF2O5S2+ and a molecular weight of 700.73 g/mol. Its IUPAC name is [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium.

Molecular Properties

Compound Name[2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
PubChem CID90737342
Molecular FormulaC33H42BrF2O5S2+
Molecular Weight700.73 g/mol
Exact Mass699.16
IUPAC Name[2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H41BrF2O5S2/c1-28-22-24-31(25-23-28)42(29-18-12-10-13-19-29,30-20-14-11-15-21-30)41-43(38,39)33(35,36)32(37)40-27-17-9-7-5-3-2-4-6-8-16-26-34/h10-15,18-25H,2-9,16-17,26-27H2,1H3/p+1
InChIKeyUENHFWCNGSITRL-UHFFFAOYSA-O
XLogP10.05
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 510.05
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'}

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Related Compounds

[2-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate
CID 87118524
2-(20-Bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87123740
20-Bromoicosyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87123742
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
2-(13-Bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123756
13-Bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylacetate
CID 87123758
6-Bromohexyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87123761
2-(16-Bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123768
16-Bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-lambda4-sulfanyl]oxysulfonylacetate
CID 87123770

Frequently Asked Questions

What is the IUPAC name of [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The IUPAC name of [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium (CID 90737342) is [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium.
What is the SMILES notation for [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The canonical SMILES for [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium is Cc1ccc(S([OH+]S(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
The InChIKey is UENHFWCNGSITRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H41BrF2O5S2/c1-28-22-24-31(25-23-28)42(29-18-12-10-13-19-29,30-20-14-11-15-21-30)41-43(38,39)33(35,36)32(37)40-27-17-9-7-5-3-2-4-6-8-16-26-34/h10-15,18-25H,2-9,16-17,26-27H2,1H3/p+1.
What are the key properties of [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium?
[2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium has a molecular weight of 700.73 g/mol, XLogP of 10.05, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12-bromododecoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 90737342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).