sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride

C88H100ClF4NaO18S4 — CID 159271729

About sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride

sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride (PubChem CID 159271729) has the molecular formula C88H100ClF4NaO18S4 and a molecular weight of 1708.45 g/mol. Its IUPAC name is sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride.

Molecular Properties

• Compound Name: sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride
• PubChem CID: 159271729
• Molecular Formula: C88H100ClF4NaO18S4
• Molecular Weight: 1708.45 g/mol
• Exact Mass: 1706.53
• IUPAC Name: sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride
• SMILES: CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.[Cl-].[Na+]
• InChI: InChI=1S/2C31H33O3S.2C13H18F2O6S.ClH.Na/c2*1-31(24-17-22-16-23(19-24)20-25(31)18-22)34-30(32)21-33-26-12-14-29(15-13-26)35(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*14-13(15,22-21-20-18)7-19-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;;/h2*2-15,22-25H,16-21H2,1H3;2*8-9,17-18H,1-7H2;1H;/q2*+1;;;;+1/p-3
• InChIKey: ZZXYBYFWJREVFB-UHFFFAOYSA-K
• XLogP: 10.50
• TPSA: 247.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.45
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride?

The IUPAC name of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride (CID 159271729) is sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride.

What is the SMILES notation for sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride?

The canonical SMILES for sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride is CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(O)(C3)C1)C2.[Cl-].[Na+].

What is the InChIKey of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride?

The InChIKey is ZZXYBYFWJREVFB-UHFFFAOYSA-K. The full InChI is InChI=1S/2C31H33O3S.2C13H18F2O6S.ClH.Na/c2*1-31(24-17-22-16-23(19-24)20-25(31)18-22)34-30(32)21-33-26-12-14-29(15-13-26)35(27-8-4-2-5-9-27)28-10-6-3-7-11-28;2*14-13(15,22-21-20-18)7-19-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;;/h2*2-15,22-25H,16-21H2,1H3;2*8-9,17-18H,1-7H2;1H;/q2*+1;;;;+1/p-3.

What are the key properties of sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride?

sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride has a molecular weight of 1708.45 g/mol, XLogP of 10.50, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) 3-hydroxyadamantane-1-carboxylate);bis([4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);chloride is sourced from PubChem (CID 159271729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).