2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium

C31H33F2O2S+ — CID 87433778

IUPAC2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium
SMILESO=C(OCC(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O2/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)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13/h1-15H;8-11H,1-7H2/q+1;
InChIKeyBVPCMARBIDZMPA-UHFFFAOYSA-N
MW507.67 g/mol
LogP7.79
Rot. Bonds6

About 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium

2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 87433778) has the molecular formula C31H33F2O2S+ and a molecular weight of 507.67 g/mol. Its IUPAC name is 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID87433778
Molecular FormulaC31H33F2O2S+
Molecular Weight507.67 g/mol
Exact Mass507.22
IUPAC Name2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium
SMILESO=C(OCC(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H18F2O2/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)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13/h1-15H;8-11H,1-7H2/q+1;
InChIKeyBVPCMARBIDZMPA-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium (CID 87433778) is 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium is O=C(OCC(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is BVPCMARBIDZMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C13H18F2O2/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)7-17-12(16)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 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium?
2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 507.67 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 87433778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).