1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)

C73H78F4O16S4 — CID 158789962

About 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)

1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium) (PubChem CID 158789962) has the molecular formula C73H78F4O16S4 and a molecular weight of 1415.67 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)
• PubChem CID: 158789962
• Molecular Formula: C73H78F4O16S4
• Molecular Weight: 1415.67 g/mol
• Exact Mass: 1414.41
• IUPAC Name: 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C19H28F2O7S.C18H26F2O7S.2C18H13OS/c1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25);2*1-13H/q;;2*+1/p-2
• InChIKey: ISDNIVDBZHFTKA-UHFFFAOYSA-L
• XLogP: 15.36
• TPSA: 238.06 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.67
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)?

The IUPAC name of 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium) (CID 158789962) is 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium).

What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)?

The canonical SMILES for 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium) is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)?

The InChIKey is ISDNIVDBZHFTKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H28F2O7S.C18H26F2O7S.2C18H13OS/c1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25);2*1-13H/q;;2*+1/p-2.

What are the key properties of 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium)?

1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium) has a molecular weight of 1415.67 g/mol, XLogP of 15.36, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;bis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 158789962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).