[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C34H29F5O9S2 — CID 123343072

About [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 123343072) has the molecular formula C34H29F5O9S2 and a molecular weight of 740.72 g/mol. Its IUPAC name is [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 123343072
• Molecular Formula: C34H29F5O9S2
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.12
• IUPAC Name: [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S1(c2ccccc2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H29F5O9S2/c1-17(2)29(40)46-27-22-16-21-25(30(41)47-28(21)27)26(22)31(42)48-32(33(35,36)37)34(38,39)50(43,44,45)49(18-10-4-3-5-11-18)23-14-8-6-12-19(23)20-13-7-9-15-24(20)49/h3-15,21-22,25-28,32H,1,16H2,2H3,(H2,43,44,45)
• InChIKey: ZZFAMSTZXZCWAL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 123343072) is [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S1(c2ccccc2)c2ccccc2-c2ccccc21.

What is the InChIKey of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is ZZFAMSTZXZCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F5O9S2/c1-17(2)29(40)46-27-22-16-21-25(30(41)47-28(21)27)26(22)31(42)48-32(33(35,36)37)34(38,39)50(43,44,45)49(18-10-4-3-5-11-18)23-14-8-6-12-19(23)20-13-7-9-15-24(20)49/h3-15,21-22,25-28,32H,1,16H2,2H3,(H2,43,44,45).

What are the key properties of [1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[1-[dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 740.72 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 123343072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).