1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)

C141H145F6NO35S8 — CID 157178987

About 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)

1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium) (PubChem CID 157178987) has the molecular formula C141H145F6NO35S8 and a molecular weight of 2784.21 g/mol. Its IUPAC name is 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)
• PubChem CID: 157178987
• Molecular Formula: C141H145F6NO35S8
• Molecular Weight: 2784.21 g/mol
• Exact Mass: 2781.73
• IUPAC Name: 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)
• SMILES: CC(O)(CCOC(=O)C(C(=O)OCCC(C)(O)C(F)(F)F)S(=O)(=O)[O-])C(F)(F)F.O=C(NCC1CCCCC1)C(C(=O)OCC1CCCCC1)S(=O)(=O)[O-].O=C1OCC(COC(=O)C(C(=O)OCC23CC4CC(CC(C4)C2)C3)S(=O)(=O)[O-])O1.O=C1OCC(COC(=O)C(C(=O)OCC2c3ccccc3-c3ccccc32)S(=O)(=O)[O-])O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H18O10S.C18H24O10S.4C18H15S.C17H29NO6S.C13H18F6O9S/c22-19(28-9-12-10-30-21(24)31-12)18(32(25,26)27)20(23)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;19-15(25-7-13-8-26-17(21)28-13)14(29(22,23)24)16(20)27-9-18-4-10-1-11(5-18)3-12(2-10)6-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;19-16(18-11-13-7-3-1-4-8-13)15(25(21,22)23)17(20)24-12-14-9-5-2-6-10-14;1-10(22,12(14,15)16)3-5-27-8(20)7(29(24,25)26)9(21)28-6-4-11(2,23)13(17,18)19/h1-8,12,17-18H,9-11H2,(H,25,26,27);10-14H,1-9H2,(H,22,23,24);4*1-15H;13-15H,1-12H2,(H,18,19)(H,21,22,23);7,22-23H,3-6H2,1-2H3,(H,24,25,26)/q;;4*+1;;/p-4
• InChIKey: AOIUQNGWDAISJJ-UHFFFAOYSA-J
• XLogP: 23.31
• TPSA: 553.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2784.21
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)?

The IUPAC name of 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium) (CID 157178987) is 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium).

What is the SMILES notation for 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)?

The canonical SMILES for 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium) is CC(O)(CCOC(=O)C(C(=O)OCCC(C)(O)C(F)(F)F)S(=O)(=O)[O-])C(F)(F)F.O=C(NCC1CCCCC1)C(C(=O)OCC1CCCCC1)S(=O)(=O)[O-].O=C1OCC(COC(=O)C(C(=O)OCC23CC4CC(CC(C4)C2)C3)S(=O)(=O)[O-])O1.O=C1OCC(COC(=O)C(C(=O)OCC2c3ccccc3-c3ccccc32)S(=O)(=O)[O-])O1.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 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)?

The InChIKey is AOIUQNGWDAISJJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H18O10S.C18H24O10S.4C18H15S.C17H29NO6S.C13H18F6O9S/c22-19(28-9-12-10-30-21(24)31-12)18(32(25,26)27)20(23)29-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17;19-15(25-7-13-8-26-17(21)28-13)14(29(22,23)24)16(20)27-9-18-4-10-1-11(5-18)3-12(2-10)6-18;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;19-16(18-11-13-7-3-1-4-8-13)15(25(21,22)23)17(20)24-12-14-9-5-2-6-10-14;1-10(22,12(14,15)16)3-5-27-8(20)7(29(24,25)26)9(21)28-6-4-11(2,23)13(17,18)19/h1-8,12,17-18H,9-11H2,(H,25,26,27);10-14H,1-9H2,(H,22,23,24);4*1-15H;13-15H,1-12H2,(H,18,19)(H,21,22,23);7,22-23H,3-6H2,1-2H3,(H,24,25,26)/q;;4*+1;;/p-4.

What are the key properties of 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium)?

1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2784.21 g/mol, XLogP of 23.31, 42 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;1-(cyclohexylmethoxy)-3-(cyclohexylmethylamino)-1,3-dioxopropane-2-sulfonate;1,3-dioxo-1,3-bis(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)propane-2-sulfonate;1-(9H-fluoren-9-ylmethoxy)-1,3-dioxo-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]propane-2-sulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157178987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).