2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)

C97H105F14N6O21S10+ — CID 160697409

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium) (PubChem CID 160697409) has the molecular formula C97H105F14N6O21S10+ and a molecular weight of 2277.57 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)
• PubChem CID: 160697409
• Molecular Formula: C97H105F14N6O21S10+
• Molecular Weight: 2277.57 g/mol
• Exact Mass: 2275.43
• IUPAC Name: 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)
• SMILES: CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H25S.2C18H15S.C13H18F2O5S.2C12H16F6N3O8S3/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*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;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22/h2-3,6-9,12-20H,1,4-5,10-11H2;2*1-15H;8-10H,1-7H2,(H,17,18,19);2*8H,2-7H2,1H3/q3*+1;;2*-1
• InChIKey: RQEDIPXVYVEQRR-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 379.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2277.57
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)?

The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium) (CID 160697409) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium).

What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)?

The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium) is CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C2CCOC2=O)CC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)?

The InChIKey is RQEDIPXVYVEQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S.2C18H15S.C13H18F2O5S.2C12H16F6N3O8S3/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*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;2*1-30(23,24)19-31(25,26)11(15,16)10(13,14)12(17,18)32(27,28)21-5-3-20(4-6-21)8-2-7-29-9(8)22/h2-3,6-9,12-20H,1,4-5,10-11H2;2*1-15H;8-10H,1-7H2,(H,17,18,19);2*8H,2-7H2,1H3/q3*+1;;2*-1.

What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium)?

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium) has a molecular weight of 2277.57 g/mol, XLogP of 18.09, 30 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;(4-cyclohexylphenyl)-diphenylsulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);bis(triphenylsulfanium) is sourced from PubChem (CID 160697409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).