adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium

C31H34F2O5S2 — CID 21111911

IUPACadamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
SMILESC1C2CC3CC1CC(C2)C3.COC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H16.C3H4F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-4-8(1)5-10(3-7)6-9;1-10-2(6)3(4,5)11(7,8)9/h1-15H;7-10H,1-6H2;1H3,(H,7,8,9)/q+1;;/p-1
InChIKeyQCBHEDQUAFXPPD-UHFFFAOYSA-M
MW588.74 g/mol
LogP6.91
Rot. Bonds5

About adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium

adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 21111911) has the molecular formula C31H34F2O5S2 and a molecular weight of 588.74 g/mol. Its IUPAC name is adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Nameadamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID21111911
Molecular FormulaC31H34F2O5S2
Molecular Weight588.74 g/mol
Exact Mass588.18
IUPAC Nameadamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
SMILESC1C2CC3CC1CC(C2)C3.COC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H16.C3H4F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-4-8(1)5-10(3-7)6-9;1-10-2(6)3(4,5)11(7,8)9/h1-15H;7-10H,1-6H2;1H3,(H,7,8,9)/q+1;;/p-1
InChIKeyQCBHEDQUAFXPPD-UHFFFAOYSA-M
XLogP6.91
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 56.91
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium (CID 21111911) is adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium is C1C2CC3CC1CC(C2)C3.COC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is QCBHEDQUAFXPPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H16.C3H4F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-4-8(1)5-10(3-7)6-9;1-10-2(6)3(4,5)11(7,8)9/h1-15H;7-10H,1-6H2;1H3,(H,7,8,9)/q+1;;/p-1.
What are the key properties of adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 588.74 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 21111911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).