sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride

C70H72ClF4NaO18S4 — CID 158080285

About sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride

sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride (PubChem CID 158080285) has the molecular formula C70H72ClF4NaO18S4 and a molecular weight of 1464.03 g/mol. Its IUPAC name is sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride.

Molecular Properties

• Compound Name: sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride
• PubChem CID: 158080285
• Molecular Formula: C70H72ClF4NaO18S4
• Molecular Weight: 1464.03 g/mol
• Exact Mass: 1462.31
• IUPAC Name: sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride
• SMILES: O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1OCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1OCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Na+]
• InChI: InChI=1S/2C22H19O3S.2C13H18F2O6S.ClH.Na/c2*23-22-21(15-16-24-22)25-17-11-13-20(14-12-17)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;/h2*1-14,21H,15-16H2;2*8-9,17-18H,1-7H2;1H;/q2*+1;;;;+1/p-3
• InChIKey: VWYNTUBMEFLBMS-UHFFFAOYSA-K
• XLogP: 5.61
• TPSA: 247.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.03
LogP ≤ 5	5.61
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((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride?

The IUPAC name of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride (CID 158080285) is sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride.

What is the SMILES notation for sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride?

The canonical SMILES for sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride is O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)SOO[O-].O=C1OCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1OCCC1Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Cl-].[Na+].

What is the InChIKey of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride?

The InChIKey is VWYNTUBMEFLBMS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C22H19O3S.2C13H18F2O6S.ClH.Na/c2*23-22-21(15-16-24-22)25-17-11-13-20(14-12-17)26(18-7-3-1-4-8-18)19-9-5-2-6-10-19;2*14-13(15,22-21-20-18)10(16)19-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;;/h2*1-14,21H,15-16H2;2*8-9,17-18H,1-7H2;1H;/q2*+1;;;;+1/p-3.

What are the key properties of sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride?

sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride has a molecular weight of 1464.03 g/mol, XLogP of 5.61, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);bis([4-(2-oxooxolan-3-yl)oxyphenyl]-diphenylsulfanium);chloride is sourced from PubChem (CID 158080285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).