2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

C31H32F2O5S2 — CID 87421413

IUPAC2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)12(16)20-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h1-15H;7-11H,1-6H2,(H,17,18,19)/q+1;/p-1
InChIKeyGYFIXNOBKQVSRF-UHFFFAOYSA-M
MW586.72 g/mol
LogP6.52
Rot. Bonds7

About 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium

2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87421413) has the molecular formula C31H32F2O5S2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87421413
Molecular FormulaC31H32F2O5S2
Molecular Weight586.72 g/mol
Exact Mass586.17
IUPAC Name2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)12(16)20-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h1-15H;7-11H,1-6H2,(H,17,18,19)/q+1;/p-1
InChIKeyGYFIXNOBKQVSRF-UHFFFAOYSA-M
XLogP6.52
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium (CID 87421413) is 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is GYFIXNOBKQVSRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H18F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)12(16)20-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h1-15H;7-11H,1-6H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium?
2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 586.72 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87421413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).