2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium

C24H36BrF3O6S2 — CID 87124136

IUPAC2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1cccc(F)c1)C1CCCCO1.O=C(OCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H21BrF2O5S.C12H16FOS/c13-9-7-5-3-1-2-4-6-8-10-20-11(16)12(14,15)21(17,18)19;1-15(12-7-2-3-8-14-12)11-6-4-5-10(13)9-11/h1-10H2,(H,17,18,19);4-6,9,12H,2-3,7-8H2,1H3/q;+1/p-1
InChIKeyITESELLKEQSJGK-UHFFFAOYSA-M
MW621.58 g/mol
LogP6.14
Rot. Bonds14

About 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium

2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (PubChem CID 87124136) has the molecular formula C24H36BrF3O6S2 and a molecular weight of 621.58 g/mol. Its IUPAC name is 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.

Molecular Properties

Compound Name2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
PubChem CID87124136
Molecular FormulaC24H36BrF3O6S2
Molecular Weight621.58 g/mol
Exact Mass620.11
IUPAC Name2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1cccc(F)c1)C1CCCCO1.O=C(OCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H21BrF2O5S.C12H16FOS/c13-9-7-5-3-1-2-4-6-8-10-20-11(16)12(14,15)21(17,18)19;1-15(12-7-2-3-8-14-12)11-6-4-5-10(13)9-11/h1-10H2,(H,17,18,19);4-6,9,12H,2-3,7-8H2,1H3/q;+1/p-1
InChIKeyITESELLKEQSJGK-UHFFFAOYSA-M
XLogP6.14
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.58
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The IUPAC name of 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (CID 87124136) is 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.
What is the SMILES notation for 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The canonical SMILES for 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is C[S+](c1cccc(F)c1)C1CCCCO1.O=C(OCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The InChIKey is ITESELLKEQSJGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21BrF2O5S.C12H16FOS/c13-9-7-5-3-1-2-4-6-8-10-20-11(16)12(14,15)21(17,18)19;1-15(12-7-2-3-8-14-12)11-6-4-5-10(13)9-11/h1-10H2,(H,17,18,19);4-6,9,12H,2-3,7-8H2,1H3/q;+1/p-1.
What are the key properties of 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium has a molecular weight of 621.58 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromodecoxy)-1,1-difluoro-2-oxoethanesulfonate;(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is sourced from PubChem (CID 87124136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).