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

C35H33F5O8S2 — CID 123700404

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

[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate (PubChem CID 123700404) has the molecular formula C35H33F5O8S2 and a molecular weight of 740.77 g/mol. Its IUPAC name is [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate
• PubChem CID: 123700404
• Molecular Formula: C35H33F5O8S2
• Molecular Weight: 740.77 g/mol
• Exact Mass: 740.15
• IUPAC Name: [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate
• SMILES: CC(=O)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S1(c4ccccc4)c4ccccc4-c4ccccc41)(C3)C2
• InChI: InChI=1S/C35H33F5O8S2/c1-21(41)29(42)48-33-18-22-15-23(19-33)17-32(16-22,20-33)31(43)47-30(34(36,37)38)35(39,40)50(44,45,46)49(24-9-3-2-4-10-24)27-13-7-5-11-25(27)26-12-6-8-14-28(26)49/h2-14,22-23,30H,15-20H2,1H3,(H2,44,45,46)
• InChIKey: NCBPRBIPEDBCQM-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.77
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate?

The IUPAC name of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate (CID 123700404) is [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate.

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

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

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

The InChIKey is NCBPRBIPEDBCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F5O8S2/c1-21(41)29(42)48-33-18-22-15-23(19-33)17-32(16-22,20-33)31(43)47-30(34(36,37)38)35(39,40)50(44,45,46)49(24-9-3-2-4-10-24)27-13-7-5-11-25(27)26-12-6-8-14-28(26)49/h2-14,22-23,30H,15-20H2,1H3,(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] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate?

[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate has a molecular weight of 740.77 g/mol, XLogP of 8.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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] 3-(2-oxopropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 123700404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).