1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium

C31H33F2O5S2+ — CID 87183334

IUPAC1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)F.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;14-11(15)21(17,18)20-12(16)19-7-13-4-8-1-9(5-13)3-10(2-8)6-13/h1-15H;8-11H,1-7H2/q+1;
InChIKeyRGUOUNBNSUTQEE-UHFFFAOYSA-N
MW587.73 g/mol
LogP7.69
Rot. Bonds7

About 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium

1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium (PubChem CID 87183334) has the molecular formula C31H33F2O5S2+ and a molecular weight of 587.73 g/mol. Its IUPAC name is 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
PubChem CID87183334
Molecular FormulaC31H33F2O5S2+
Molecular Weight587.73 g/mol
Exact Mass587.17
IUPAC Name1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)F.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;14-11(15)21(17,18)20-12(16)19-7-13-4-8-1-9(5-13)3-10(2-8)6-13/h1-15H;8-11H,1-7H2/q+1;
InChIKeyRGUOUNBNSUTQEE-UHFFFAOYSA-N
XLogP7.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.69
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium (CID 87183334) is 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium is O=C(OCC12CC3CC(CC(C3)C1)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The InChIKey is RGUOUNBNSUTQEE-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;14-11(15)21(17,18)20-12(16)19-7-13-4-8-1-9(5-13)3-10(2-8)6-13/h1-15H;8-11H,1-7H2/q+1;.
What are the key properties of 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium has a molecular weight of 587.73 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).