1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium

C31H30F2O6S2 — CID 86632757

IUPAC1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
SMILESO=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12/h1-15H;7-9H,1-6H2,(H,18,19,20)/q+1;/p-1
InChIKeyWMEJHWGSFMYBGT-UHFFFAOYSA-M
MW600.71 g/mol
LogP5.84
Rot. Bonds7

About 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium

1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium (PubChem CID 86632757) has the molecular formula C31H30F2O6S2 and a molecular weight of 600.71 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
PubChem CID86632757
Molecular FormulaC31H30F2O6S2
Molecular Weight600.71 g/mol
Exact Mass600.15
IUPAC Name1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
SMILESO=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12/h1-15H;7-9H,1-6H2,(H,18,19,20)/q+1;/p-1
InChIKeyWMEJHWGSFMYBGT-UHFFFAOYSA-M
XLogP5.84
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 55.84
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium (CID 86632757) is 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium is O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
The InChIKey is WMEJHWGSFMYBGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12/h1-15H;7-9H,1-6H2,(H,18,19,20)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium has a molecular weight of 600.71 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86632757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).