(3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium

C31H33F2O6S2+ — CID 87285431

IUPAC(3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-10(15)22(18,19)21-11(16)20-7-12-2-8-1-9(3-12)5-13(17,4-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;
InChIKeyAGRPXHBZUZKSKX-UHFFFAOYSA-N
MW603.73 g/mol
LogP6.81
Rot. Bonds7

About (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium

(3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium (PubChem CID 87285431) has the molecular formula C31H33F2O6S2+ and a molecular weight of 603.73 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
PubChem CID87285431
Molecular FormulaC31H33F2O6S2+
Molecular Weight603.73 g/mol
Exact Mass603.17
IUPAC Name(3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-10(15)22(18,19)21-11(16)20-7-12-2-8-1-9(3-12)5-13(17,4-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;
InChIKeyAGRPXHBZUZKSKX-UHFFFAOYSA-N
XLogP6.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 56.81
H-Bond Donors ≤ 51
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 (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The IUPAC name of (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium (CID 87285431) is (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The canonical SMILES for (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium is O=C(OCC12CC3CC(CC(O)(C3)C1)C2)OS(=O)(=O)C(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
The InChIKey is AGRPXHBZUZKSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C13H18F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-10(15)22(18,19)21-11(16)20-7-12-2-8-1-9(3-12)5-13(17,4-8)6-12/h1-15H;8-10,17H,1-7H2/q+1;.
What are the key properties of (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium?
(3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium has a molecular weight of 603.73 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methoxycarbonyl difluoromethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87285431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).