1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium

C36H34F5NO7S2 — CID 159318178

About 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium (PubChem CID 159318178) has the molecular formula C36H34F5NO7S2 and a molecular weight of 751.79 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium
• PubChem CID: 159318178
• Molecular Formula: C36H34F5NO7S2
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.17
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium
• SMILES: C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
• InChI: InChI=1S/C18H21F5O7S.C18H14NS/c1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h10-11,13H,1,3-8H2,2H3,(H,26,27,28);1-13,19H/q;+1/p-1
• InChIKey: LDKMZEXTUOFCRM-UHFFFAOYSA-M
• XLogP: 7.90
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium (CID 159318178) is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium?

The InChIKey is LDKMZEXTUOFCRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F5O7S.C18H14NS/c1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h10-11,13H,1,3-8H2,2H3,(H,26,27,28);1-13,19H/q;+1/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium?

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium has a molecular weight of 751.79 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;5-phenyl-10H-phenothiazin-5-ium is sourced from PubChem (CID 159318178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).