2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

C33H40BrF3O5S2 — CID 87123756

IUPAC2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H14FS.C15H27BrF2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;16-12-10-8-6-4-2-1-3-5-7-9-11-13-23-14(19)15(17,18)24(20,21)22/h1-14H;1-13H2,(H,20,21,22)/q+1;/p-1
InChIKeyFVVGXTYRPXMQRB-UHFFFAOYSA-M
MW717.71 g/mol
LogP9.27
Rot. Bonds18

About 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium

2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (PubChem CID 87123756) has the molecular formula C33H40BrF3O5S2 and a molecular weight of 717.71 g/mol. Its IUPAC name is 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
PubChem CID87123756
Molecular FormulaC33H40BrF3O5S2
Molecular Weight717.71 g/mol
Exact Mass716.15
IUPAC Name2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESFc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C18H14FS.C15H27BrF2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;16-12-10-8-6-4-2-1-3-5-7-9-11-13-23-14(19)15(17,18)24(20,21)22/h1-14H;1-13H2,(H,20,21,22)/q+1;/p-1
InChIKeyFVVGXTYRPXMQRB-UHFFFAOYSA-M
XLogP9.27
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 59.27
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-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium (CID 87123756) is 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
The InChIKey is FVVGXTYRPXMQRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C15H27BrF2O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;16-12-10-8-6-4-2-1-3-5-7-9-11-13-23-14(19)15(17,18)24(20,21)22/h1-14H;1-13H2,(H,20,21,22)/q+1;/p-1.
What are the key properties of 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium?
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium has a molecular weight of 717.71 g/mol, XLogP of 9.27, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 87123756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).