2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

C40H55BrF2O5S2 — CID 87123740

IUPAC2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H41BrF2O5S.C18H15S/c23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-30-21(26)22(24,25)31(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-20H2,(H,27,28,29);1-15H/q;+1/p-1
InChIKeyKUAXHWOYGZBVMR-UHFFFAOYSA-M
MW797.91 g/mol
LogP11.87
Rot. Bonds25

About 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87123740) has the molecular formula C40H55BrF2O5S2 and a molecular weight of 797.91 g/mol. Its IUPAC name is 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87123740
Molecular FormulaC40H55BrF2O5S2
Molecular Weight797.91 g/mol
Exact Mass796.26
IUPAC Name2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H41BrF2O5S.C18H15S/c23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-30-21(26)22(24,25)31(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-20H2,(H,27,28,29);1-15H/q;+1/p-1
InChIKeyKUAXHWOYGZBVMR-UHFFFAOYSA-M
XLogP11.87
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.91
LogP ≤ 511.87
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (CID 87123740) is 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCCCCCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is KUAXHWOYGZBVMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H41BrF2O5S.C18H15S/c23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-30-21(26)22(24,25)31(27,28)29;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-20H2,(H,27,28,29);1-15H/q;+1/p-1.
What are the key properties of 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 797.91 g/mol, XLogP of 11.87, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20-bromoicosoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87123740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).