2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)

C132H147F3O20S8 — CID 159279475

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.C[S+](c1ccccc1)c1ccccc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OCCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C(c1ccccc1)c1ccccc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.2C18H15S.C16H16O5S.C14H19F3O5S.C14H22O5S.C13H20O5S.C13H13S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(21-11-12-22(18,19)20)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;15-13(19-2-1-3-20(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h7-19H,1-6H3;2*1-15H;1-10,15H,11-12H2,(H,18,19,20);8-11H,1-7H2,(H,19,20,21);10-12H,1-9H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);2-11H,1H3/q3*+1;;;;;+1/p-4
InChIKeyKYSOQBKFJWPXSH-UHFFFAOYSA-J
MW2367.14 g/mol
LogP27.40
Rot. Bonds30

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium) (PubChem CID 159279475) has the molecular formula C132H147F3O20S8 and a molecular weight of 2367.14 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)
PubChem CID159279475
Molecular FormulaC132H147F3O20S8
Molecular Weight2367.14 g/mol
Exact Mass2364.82
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.C[S+](c1ccccc1)c1ccccc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OCCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C(c1ccccc1)c1ccccc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31S.2C18H15S.C16H16O5S.C14H19F3O5S.C14H22O5S.C13H20O5S.C13H13S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(21-11-12-22(18,19)20)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;15-13(19-2-1-3-20(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h7-19H,1-6H3;2*1-15H;1-10,15H,11-12H2,(H,18,19,20);8-11H,1-7H2,(H,19,20,21);10-12H,1-9H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);2-11H,1H3/q3*+1;;;;;+1/p-4
InChIKeyKYSOQBKFJWPXSH-UHFFFAOYSA-J
XLogP27.40
TPSA334.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002367.14
LogP ≤ 527.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(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
[2,2-Difluoro-2-[(4-methylphenyl)-oxo-diphenyl-lambda6-sulfanyl]sulfonylethyl] 2-phenylacetate
CID 68234002
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
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
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
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
CID 87119661
(4-Tert-butylphenyl)-diphenylsulfanium;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 87123735

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium) (CID 159279475) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium).
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.C[S+](c1ccccc1)c1ccccc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.O=C(OCCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C(c1ccccc1)c1ccccc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)?
The InChIKey is KYSOQBKFJWPXSH-UHFFFAOYSA-J. The full InChI is InChI=1S/C26H31S.2C18H15S.C16H16O5S.C14H19F3O5S.C14H22O5S.C13H20O5S.C13H13S/c1-25(2,3)20-12-16-23(17-13-20)27(22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(21-11-12-22(18,19)20)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;15-13(19-2-1-3-20(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h7-19H,1-6H3;2*1-15H;1-10,15H,11-12H2,(H,18,19,20);8-11H,1-7H2,(H,19,20,21);10-12H,1-9H2,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);2-11H,1H3/q3*+1;;;;;+1/p-4.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium)?
2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium) has a molecular weight of 2367.14 g/mol, XLogP of 27.40, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-(adamantane-1-carbonyloxy)propane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis(4-tert-butylphenyl)-phenylsulfanium;2-(2,2-diphenylacetyl)oxyethanesulfonate;methyl(diphenyl)sulfanium;bis(triphenylsulfanium) is sourced from PubChem (CID 159279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).