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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Related Compounds

CID 75607088
CID 75607088
CID 163297694
CID 163297694
CID 21111909
CID 21111909
CID 25229891
CID 25229891
CID 44224732
CID 44224732
CID 51050702
CID 51050702
CID 58112884
CID 58112884
CID 66524228
CID 66524228
CID 67529873
CID 67529873
CID 86632755
CID 86632755
CID 86640941
CID 86640941
CID 86644255
CID 86644255

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).