1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium

C30H30F2O6S2 — CID 87205461

IUPAC1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)9(15)20-11-4-7-1-8(5-11)3-10(16,2-7)6-11/h1-15H;7-8,16H,1-6H2,(H,17,18,19)/q+1;/p-1
InChIKeyUVYTVJJBCFUXOS-UHFFFAOYSA-M
MW588.69 g/mol
LogP5.53
Rot. Bonds6

About 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87205461) has the molecular formula C30H30F2O6S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87205461
Molecular FormulaC30H30F2O6S2
Molecular Weight588.69 g/mol
Exact Mass588.15
IUPAC Name1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)9(15)20-11-4-7-1-8(5-11)3-10(16,2-7)6-11/h1-15H;7-8,16H,1-6H2,(H,17,18,19)/q+1;/p-1
InChIKeyUVYTVJJBCFUXOS-UHFFFAOYSA-M
XLogP5.53
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
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'}

Analyze 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
lithium;adamantane-1,3-diol;azanide;2-ethyladamantan-2-ol;bis((2-ethyl-2-adamantyl) 2-chloroacetate);bis((2-ethyl-2-adamantyl) 2-[(3-hydroxy-1-adamantyl)oxy]acetate);[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);hydroiodide
CID 160828946
2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate
CID 154598364
(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate
CID 159315142
1,1-difluoro-2-[(4-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 158411302
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium
CID 167595026

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium (CID 87205461) is 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium is O=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is UVYTVJJBCFUXOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H16F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,21(17,18)19)9(15)20-11-4-7-1-8(5-11)3-10(16,2-7)6-11/h1-15H;7-8,16H,1-6H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 588.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87205461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).