(4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium

C30H29F2O6S2+ — CID 87232334

IUPAC(4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)21(17,18)20-11(16)19-12-3-6-1-7(4-12)9(15)8(2-6)5-12/h1-15H;6-8,10H,1-5H2/q+1;
InChIKeyUOLKHWDODMKSRM-UHFFFAOYSA-N
MW587.69 g/mol
LogP6.62
Rot. Bonds6

About (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium

(4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium (PubChem CID 87232334) has the molecular formula C30H29F2O6S2+ and a molecular weight of 587.69 g/mol. Its IUPAC name is (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name(4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
PubChem CID87232334
Molecular FormulaC30H29F2O6S2+
Molecular Weight587.69 g/mol
Exact Mass587.14
IUPAC Name(4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OC12CC3CC(C1)C(=O)C(C3)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)21(17,18)20-11(16)19-12-3-6-1-7(4-12)9(15)8(2-6)5-12/h1-15H;6-8,10H,1-5H2/q+1;
InChIKeyUOLKHWDODMKSRM-UHFFFAOYSA-N
XLogP6.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium (CID 87232334) is (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium is O=C(OC12CC3CC(C1)C(=O)C(C3)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The InChIKey is UOLKHWDODMKSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10(14)21(17,18)20-11(16)19-12-3-6-1-7(4-12)9(15)8(2-6)5-12/h1-15H;6-8,10H,1-5H2/q+1;.
What are the key properties of (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
(4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium has a molecular weight of 587.69 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87232334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).