[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate

C36H35F5O7S2 — CID 123739178

About [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate

[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate (PubChem CID 123739178) has the molecular formula C36H35F5O7S2 and a molecular weight of 738.79 g/mol. Its IUPAC name is [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate.

Molecular Properties

• Compound Name: [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
• PubChem CID: 123739178
• Molecular Formula: C36H35F5O7S2
• Molecular Weight: 738.79 g/mol
• Exact Mass: 738.17
• IUPAC Name: [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
• SMILES: C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S1(c4ccccc4)c4ccccc4-c4ccccc41)C(C3)C2
• InChI: InChI=1S/C36H35F5O7S2/c1-21(2)31(42)48-34-18-22-16-23(19-34)30(24(17-22)20-34)32(43)47-33(35(37,38)39)36(40,41)50(44,45,46)49(25-10-4-3-5-11-25)28-14-8-6-12-26(28)27-13-7-9-15-29(27)49/h3-15,22-24,30,33H,1,16-20H2,2H3,(H2,44,45,46)
• InChIKey: BPDFXYKVZWJAAA-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.79
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The IUPAC name of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate (CID 123739178) is [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate.

What is the SMILES notation for [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The canonical SMILES for [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S1(c4ccccc4)c4ccccc4-c4ccccc41)C(C3)C2.

What is the InChIKey of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The InChIKey is BPDFXYKVZWJAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F5O7S2/c1-21(2)31(42)48-34-18-22-16-23(19-34)30(24(17-22)20-34)32(43)47-33(35(37,38)39)36(40,41)50(44,45,46)49(25-10-4-3-5-11-25)28-14-8-6-12-26(28)27-13-7-9-15-29(27)49/h3-15,22-24,30,33H,1,16-20H2,2H3,(H2,44,45,46).

What are the key properties of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate has a molecular weight of 738.79 g/mol, XLogP of 9.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate is sourced from PubChem (CID 123739178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).