2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium

C67H72F4O11S4 — CID 158099632

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H15S.C14H20F2O5S.C13H16F2O6S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12/h4-17H,1-3H3;1-15H;8-11H,2-7H2,1H3,(H,18,19,20);7-9H,1-6H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyFPCDVHWVSAQGML-UHFFFAOYSA-L
MW1257.56 g/mol
LogP14.20
Rot. Bonds14

About 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium (PubChem CID 158099632) has the molecular formula C67H72F4O11S4 and a molecular weight of 1257.56 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
PubChem CID158099632
Molecular FormulaC67H72F4O11S4
Molecular Weight1257.56 g/mol
Exact Mass1256.39
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H15S.C14H20F2O5S.C13H16F2O6S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12/h4-17H,1-3H3;1-15H;8-11H,2-7H2,1H3,(H,18,19,20);7-9H,1-6H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyFPCDVHWVSAQGML-UHFFFAOYSA-L
XLogP14.20
TPSA184.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.56
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;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

Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
[1-(1-Adamantyl)-2-[2,2-difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethoxy]ethyl] adamantane-1-carboxylate
CID 68178538
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(3-methacryloyloxy-adamantane-1-carbonyloxy)-propane-1-sulfonate
CID 86639512
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
Triphenylsulfonium 2-(2-adamantane-1-yl-acetoxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644257
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
Tris(p-t-butylphenyl)sulfonium 4-(cyclohexylcarbonyloxy)-1,1,2-trifluorobutanesulfonate
CID 86673633
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(3-(2,2,2-trifluoroacetoxy)adamantane-1-carbonyloxy)-butane-1-sulfonate
CID 86678061
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 87118509

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium (CID 158099632) is 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
The InChIKey is FPCDVHWVSAQGML-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23S.C18H15S.C14H20F2O5S.C13H16F2O6S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12/h4-17H,1-3H3;1-15H;8-11H,2-7H2,1H3,(H,18,19,20);7-9H,1-6H2,(H,18,19,20)/q2*+1;;/p-2.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium has a molecular weight of 1257.56 g/mol, XLogP of 14.20, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 158099632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).