2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium

C33H41BrF2O5S2 — CID 87123747

IUPAC2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H17S.C14H25BrF2O5S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-11-9-7-5-3-1-2-4-6-8-10-12-22-13(18)14(16,17)23(19,20)21/h2-15H,1H3;1-12H2,(H,19,20,21)/q+1;/p-1
InChIKeyTUXVIXJZYFQDJF-UHFFFAOYSA-M
MW699.72 g/mol
LogP9.05
Rot. Bonds17

About 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium

2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 87123747) has the molecular formula C33H41BrF2O5S2 and a molecular weight of 699.72 g/mol. Its IUPAC name is 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium
PubChem CID87123747
Molecular FormulaC33H41BrF2O5S2
Molecular Weight699.72 g/mol
Exact Mass698.15
IUPAC Name2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C19H17S.C14H25BrF2O5S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-11-9-7-5-3-1-2-4-6-8-10-12-22-13(18)14(16,17)23(19,20)21/h2-15H,1H3;1-12H2,(H,19,20,21)/q+1;/p-1
InChIKeyTUXVIXJZYFQDJF-UHFFFAOYSA-M
XLogP9.05
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 59.05
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-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium (CID 87123747) is 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is TUXVIXJZYFQDJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C14H25BrF2O5S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-11-9-7-5-3-1-2-4-6-8-10-12-22-13(18)14(16,17)23(19,20)21/h2-15H,1H3;1-12H2,(H,19,20,21)/q+1;/p-1.
What are the key properties of 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium?
2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 699.72 g/mol, XLogP of 9.05, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-bromododecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87123747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).