2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)

C130H137F10O26S10+5 — CID 157429744

IUPAC2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)
SMILESCC(C)(C)OC(=O)C(F)(F)S(=O)(=O)O.CCC(C)OC(=O)C(F)(F)S(=O)(=O)O.CCCCCCOC(=O)C(F)(F)S(=O)(=O)O.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1O)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C12H16F2O5S.C8H12F2O6S.C8H14F2O5S.2C6H10F2O5S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5(6)11;1-2-3-4-5-6-15-7(11)8(9,10)16(12,13)14;1-5(2,3)13-4(9)6(7,8)14(10,11)12;1-3-4(2)13-5(9)6(7,8)14(10,11)12/h5*1-15H;6-10H,1-5H2,(H,16,17,18);5-6,11H,1-4H2,(H,13,14,15);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12);4H,3H2,1-2H3,(H,10,11,12)/q5*+1;;;;;
InChIKeyBQJSAKBPUFRXHJ-UHFFFAOYSA-N
MW2626.15 g/mol
LogP29.27
Rot. Bonds34

About 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)

2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium) (PubChem CID 157429744) has the molecular formula C130H137F10O26S10+5 and a molecular weight of 2626.15 g/mol. Its IUPAC name is 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)
PubChem CID157429744
Molecular FormulaC130H137F10O26S10+5
Molecular Weight2626.15 g/mol
Exact Mass2623.64
IUPAC Name2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)
SMILESCC(C)(C)OC(=O)C(F)(F)S(=O)(=O)O.CCC(C)OC(=O)C(F)(F)S(=O)(=O)O.CCCCCCOC(=O)C(F)(F)S(=O)(=O)O.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1O)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C12H16F2O5S.C8H12F2O6S.C8H14F2O5S.2C6H10F2O5S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5(6)11;1-2-3-4-5-6-15-7(11)8(9,10)16(12,13)14;1-5(2,3)13-4(9)6(7,8)14(10,11)12;1-3-4(2)13-5(9)6(7,8)14(10,11)12/h5*1-15H;6-10H,1-5H2,(H,16,17,18);5-6,11H,1-4H2,(H,13,14,15);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12);4H,3H2,1-2H3,(H,10,11,12)/q5*+1;;;;;
InChIKeyBQJSAKBPUFRXHJ-UHFFFAOYSA-N
XLogP29.27
TPSA423.58 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002626.15
LogP ≤ 529.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(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-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)?
The IUPAC name of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium) (CID 157429744) is 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium) is CC(C)(C)OC(=O)C(F)(F)S(=O)(=O)O.CCC(C)OC(=O)C(F)(F)S(=O)(=O)O.CCCCCCOC(=O)C(F)(F)S(=O)(=O)O.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=C(OC1CCCCC1O)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)?
The InChIKey is BQJSAKBPUFRXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H15S.C12H16F2O5S.C8H12F2O6S.C8H14F2O5S.2C6H10F2O5S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6;9-8(10,17(13,14)15)7(12)16-6-4-2-1-3-5(6)11;1-2-3-4-5-6-15-7(11)8(9,10)16(12,13)14;1-5(2,3)13-4(9)6(7,8)14(10,11)12;1-3-4(2)13-5(9)6(7,8)14(10,11)12/h5*1-15H;6-10H,1-5H2,(H,16,17,18);5-6,11H,1-4H2,(H,13,14,15);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12);4H,3H2,1-2H3,(H,10,11,12)/q5*+1;;;;;.
What are the key properties of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium)?
2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium) has a molecular weight of 2626.15 g/mol, XLogP of 29.27, 34 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-butan-2-yloxy-1,1-difluoro-2-oxoethanesulfonic acid;1,1-difluoro-2-hexoxy-2-oxoethanesulfonic acid;1,1-difluoro-2-(2-hydroxycyclohexyl)oxy-2-oxoethanesulfonic acid;1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethanesulfonic acid;pentakis(triphenylsulfanium) is sourced from PubChem (CID 157429744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).