2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

C36H46BrF3O5S2 — CID 87123768

IUPAC2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H33BrF2O5S.C18H14FS/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26-17(22)18(20,21)27(23,24)25;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-16H2,(H,23,24,25);1-14H/q;+1/p-1
InChIKeyJZDBJKMOYATMBS-UHFFFAOYSA-M
MW759.79 g/mol
LogP10.44
Rot. Bonds21

About 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (PubChem CID 87123768) has the molecular formula C36H46BrF3O5S2 and a molecular weight of 759.79 g/mol. Its IUPAC name is 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
PubChem CID87123768
Molecular FormulaC36H46BrF3O5S2
Molecular Weight759.79 g/mol
Exact Mass758.19
IUPAC Name2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H33BrF2O5S.C18H14FS/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26-17(22)18(20,21)27(23,24)25;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-16H2,(H,23,24,25);1-14H/q;+1/p-1
InChIKeyJZDBJKMOYATMBS-UHFFFAOYSA-M
XLogP10.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.79
LogP ≤ 510.44
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-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (CID 87123768) is 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The InChIKey is JZDBJKMOYATMBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33BrF2O5S.C18H14FS/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-26-17(22)18(20,21)27(23,24)25;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-16H2,(H,23,24,25);1-14H/q;+1/p-1.
What are the key properties of 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium has a molecular weight of 759.79 g/mol, XLogP of 10.44, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-bromohexadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 87123768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).