bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

C53H67F4O10S2+ — CID 160860065

About bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 160860065) has the molecular formula C53H67F4O10S2+ and a molecular weight of 1004.23 g/mol. Its IUPAC name is bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
• PubChem CID: 160860065
• Molecular Formula: C53H67F4O10S2+
• Molecular Weight: 1004.23 g/mol
• Exact Mass: 1003.41
• IUPAC Name: bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
• SMILES: C.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1CSCCO1
• InChI: InChI=1S/C24H23O4S2.2C14H20F2O3.CH4/c25-23(28-24-18-29-16-15-26-24)17-27-19-11-13-22(14-12-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;/h1-14,24H,15-18H2;2*9-10,18H,2-8H2,1H3;1H4/q+1
• InChIKey: SKJCLVXPFNXWFX-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.23
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?

The IUPAC name of bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 160860065) is bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

What is the SMILES notation for bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?

The canonical SMILES for bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is C.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC1CSCCO1.

What is the InChIKey of bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?

The InChIKey is SKJCLVXPFNXWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23O4S2.2C14H20F2O3.CH4/c25-23(28-24-18-29-16-15-26-24)17-27-19-11-13-22(14-12-19)30(20-7-3-1-4-8-20)21-9-5-2-6-10-21;2*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;/h1-14,24H,15-18H2;2*9-10,18H,2-8H2,1H3;1H4/q+1;;;.

What are the key properties of bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?

bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 1004.23 g/mol, XLogP of 10.46, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 160860065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).