2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)

C163H158F12O31S12+6 — CID 159865652

IUPAC2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)
SMILESCC(C)(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.O=C(OCc1ccccc1)C(F)(F)S(=O)(=O)O.O=C(Oc1cccc2ccccc12)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C12H16F2O5S.C12H8F2O5S.C9H8F2O5S.C8H12F2O6S.C8H14F2O5S.C6H10F2O5S/c6*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;13-12(14,20(16,17)18)11(15)19-10-7-3-5-8-4-1-2-6-9(8)10;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7;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/h6*1-15H;6-10H,1-5H2,(H,16,17,18);1-7H,(H,16,17,18);1-5H,6H2,(H,13,14,15);5-6,11H,1-4H2,(H,13,14,15);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12)/q6*+1;;;;;;
InChIKeyNRRUQUVIDFUVTB-UHFFFAOYSA-N
MW3225.81 g/mol
LogP36.68
Rot. Bonds40

About 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)

2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium) (PubChem CID 159865652) has the molecular formula C163H158F12O31S12+6 and a molecular weight of 3225.81 g/mol. Its IUPAC name is 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium).

Molecular Properties

Compound Name2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)
PubChem CID159865652
Molecular FormulaC163H158F12O31S12+6
Molecular Weight3225.81 g/mol
Exact Mass3222.72
IUPAC Name2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)
SMILESCC(C)(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.O=C(OCc1ccccc1)C(F)(F)S(=O)(=O)O.O=C(Oc1cccc2ccccc12)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/6C18H15S.C12H16F2O5S.C12H8F2O5S.C9H8F2O5S.C8H12F2O6S.C8H14F2O5S.C6H10F2O5S/c6*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;13-12(14,20(16,17)18)11(15)19-10-7-3-5-8-4-1-2-6-9(8)10;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7;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/h6*1-15H;6-10H,1-5H2,(H,16,17,18);1-7H,(H,16,17,18);1-5H,6H2,(H,13,14,15);5-6,11H,1-4H2,(H,13,14,15);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12)/q6*+1;;;;;;
InChIKeyNRRUQUVIDFUVTB-UHFFFAOYSA-N
XLogP36.68
TPSA504.25 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003225.81
LogP ≤ 536.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)?
The IUPAC name of 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium) (CID 159865652) is 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium).
What is the SMILES notation for 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)?
The canonical SMILES for 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium) is CC(C)(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.O=C(OCc1ccccc1)C(F)(F)S(=O)(=O)O.O=C(Oc1cccc2ccccc12)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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)?
The InChIKey is NRRUQUVIDFUVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/6C18H15S.C12H16F2O5S.C12H8F2O5S.C9H8F2O5S.C8H12F2O6S.C8H14F2O5S.C6H10F2O5S/c6*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;13-12(14,20(16,17)18)11(15)19-10-7-3-5-8-4-1-2-6-9(8)10;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7;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/h6*1-15H;6-10H,1-5H2,(H,16,17,18);1-7H,(H,16,17,18);1-5H,6H2,(H,13,14,15);5-6,11H,1-4H2,(H,13,14,15);2-6H2,1H3,(H,12,13,14);1-3H3,(H,10,11,12)/q6*+1;;;;;;.
What are the key properties of 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium)?
2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium) has a molecular weight of 3225.81 g/mol, XLogP of 36.68, 40 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxy)-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;1,1-difluoro-2-naphthalen-1-yloxy-2-oxoethanesulfonic acid;1,1-difluoro-2-oxo-2-phenylmethoxyethanesulfonic acid;hexakis(triphenylsulfanium) is sourced from PubChem (CID 159865652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).