sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate

C95H109F6NaO16S3 — CID 158373862

About sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate

sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate (PubChem CID 158373862) has the molecular formula C95H109F6NaO16S3 and a molecular weight of 1740.08 g/mol. Its IUPAC name is sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate.

Molecular Properties

• Compound Name: sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate
• PubChem CID: 158373862
• Molecular Formula: C95H109F6NaO16S3
• Molecular Weight: 1740.08 g/mol
• Exact Mass: 1738.67
• IUPAC Name: sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate
• SMILES: CC(C)(C)c1ccc([SH+]c2ccccc2)cc1.CC(C)(C)c1ccc([SH+]c2ccccc2)cc1.CCOC(=O)C(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.COS(=O)(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+]
• InChI: InChI=1S/C22H26F2O4.2C20H22F2O4.2C16H18S.CH4O4S.Na/c1-2-27-20(26)22(23,24)18(17-6-4-3-5-7-17)28-19(25)21-11-14-8-15(12-21)10-16(9-14)13-21;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;2*1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-5-6(2,3)4;/h3-7,14-16,18H,2,8-13H2,1H3;2*1-5,12-14,16H,6-11H2,(H,23,24);2*4-12H,1-3H3;1H3,(H,2,3,4);/q;;;;;;+1/p-1
• InChIKey: GUYMEPMXGAMDSB-UHFFFAOYSA-M
• XLogP: 14.96
• TPSA: 251.89 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.08
LogP ≤ 5	14.96
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate?

The IUPAC name of sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate (CID 158373862) is sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate.

What is the SMILES notation for sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate?

The canonical SMILES for sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate is CC(C)(C)c1ccc([SH+]c2ccccc2)cc1.CC(C)(C)c1ccc([SH+]c2ccccc2)cc1.CCOC(=O)C(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.COS(=O)(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+].

What is the InChIKey of sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate?

The InChIKey is GUYMEPMXGAMDSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F2O4.2C20H22F2O4.2C16H18S.CH4O4S.Na/c1-2-27-20(26)22(23,24)18(17-6-4-3-5-7-17)28-19(25)21-11-14-8-15(12-21)10-16(9-14)13-21;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;2*1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-5-6(2,3)4;/h3-7,14-16,18H,2,8-13H2,1H3;2*1-5,12-14,16H,6-11H2,(H,23,24);2*4-12H,1-3H3;1H3,(H,2,3,4);/q;;;;;;+1/p-1.

What are the key properties of sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate?

sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate has a molecular weight of 1740.08 g/mol, XLogP of 14.96, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-phenylsulfanium);(3-ethoxy-2,2-difluoro-3-oxo-1-phenylpropyl) adamantane-1-carboxylate;methyl sulfate is sourced from PubChem (CID 158373862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).