2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)

C110H124F2O17S8 — CID 158723563

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium) (PubChem CID 158723563) has the molecular formula C110H124F2O17S8 and a molecular weight of 2012.72 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)
• PubChem CID: 158723563
• Molecular Formula: C110H124F2O17S8
• Molecular Weight: 2012.72 g/mol
• Exact Mass: 2010.66
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C(=O)C(C)(C)C)S(=O)(=O)[O-].CCCCC(=O)CCS(=O)(=O)[O-].CCCCC(=O)CS(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H23S.3C18H15S.C13H18F2O5S.C8H16O4S.C7H14O4S.C6H12O4S/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-5-6(13(10,11)12)7(9)8(2,3)4;1-2-3-4-7(8)5-6-12(9,10)11;1-2-3-4-6(7)5-11(8,9)10/h4-17H,1-3H3;3*1-15H;8-10H,1-7H2,(H,17,18,19);6H,5H2,1-4H3,(H,10,11,12);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H,8,9,10)/q4*+1;;;;/p-4
• InChIKey: IKFGOXMNGQGSLI-UHFFFAOYSA-J
• XLogP: 24.21
• TPSA: 306.31 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.72
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium) (CID 158723563) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C(=O)C(C)(C)C)S(=O)(=O)[O-].CCCCC(=O)CCS(=O)(=O)[O-].CCCCC(=O)CS(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)?

The InChIKey is IKFGOXMNGQGSLI-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.3C18H15S.C13H18F2O5S.C8H16O4S.C7H14O4S.C6H12O4S/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;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-5-6(13(10,11)12)7(9)8(2,3)4;1-2-3-4-7(8)5-6-12(9,10)11;1-2-3-4-6(7)5-11(8,9)10/h4-17H,1-3H3;3*1-15H;8-10H,1-7H2,(H,17,18,19);6H,5H2,1-4H3,(H,10,11,12);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H,8,9,10)/q4*+1;;;;/p-4.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium)?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium) has a molecular weight of 2012.72 g/mol, XLogP of 24.21, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;5,5-dimethyl-4-oxohexane-3-sulfonate;3-oxoheptane-1-sulfonate;2-oxohexane-1-sulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 158723563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).