2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium

C30H32F2O3S2 — CID 86644963

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18F2O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h1-15H;8-10H,1-7H2,(H,15,16,17)/q+1;/p-1
InChIKeyGRCVHLCFMAVQCF-UHFFFAOYSA-M
MW542.71 g/mol
LogP7.51
Rot. Bonds6

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium

2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium (PubChem CID 86644963) has the molecular formula C30H32F2O3S2 and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium
PubChem CID86644963
Molecular FormulaC30H32F2O3S2
Molecular Weight542.71 g/mol
Exact Mass542.18
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H18F2O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h1-15H;8-10H,1-7H2,(H,15,16,17)/q+1;/p-1
InChIKeyGRCVHLCFMAVQCF-UHFFFAOYSA-M
XLogP7.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium (CID 86644963) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium?
The InChIKey is GRCVHLCFMAVQCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H18F2O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h1-15H;8-10H,1-7H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium?
2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium has a molecular weight of 542.71 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86644963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).