2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium

C31H33F2O5S2+ — CID 87246911

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)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)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyOPUSNKQMMLRYMS-UHFFFAOYSA-N
MW587.73 g/mol
LogP7.01
Rot. Bonds7

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium (PubChem CID 87246911) has the molecular formula C31H33F2O5S2+ and a molecular weight of 587.73 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium
PubChem CID87246911
Molecular FormulaC31H33F2O5S2+
Molecular Weight587.73 g/mol
Exact Mass587.17
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)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)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyOPUSNKQMMLRYMS-UHFFFAOYSA-N
XLogP7.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium (CID 87246911) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
The InChIKey is OPUSNKQMMLRYMS-UHFFFAOYSA-N. 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)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h1-15H;8-10H,1-7H2,(H,17,18,19)/q+1;.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium has a molecular weight of 587.73 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87246911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).