1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium

C32H35F2O2S+ — CID 87196667

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h1-15H;9-11H,2-8H2,1H3/q+1;
InChIKeyCDBOCRYYKNAEHY-UHFFFAOYSA-N
MW521.69 g/mol
LogP8.18
Rot. Bonds6

About 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium

1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium (PubChem CID 87196667) has the molecular formula C32H35F2O2S+ and a molecular weight of 521.69 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium
PubChem CID87196667
Molecular FormulaC32H35F2O2S+
Molecular Weight521.69 g/mol
Exact Mass521.23
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium
SMILESCC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h1-15H;9-11H,2-8H2,1H3/q+1;
InChIKeyCDBOCRYYKNAEHY-UHFFFAOYSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 58.18
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 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium (CID 87196667) is 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium is CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium?
The InChIKey is CDBOCRYYKNAEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C14H20F2O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h1-15H;9-11H,2-8H2,1H3/q+1;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium has a molecular weight of 521.69 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;triphenylsulfanium is sourced from PubChem (CID 87196667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).