[3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate

C49H54F4O11S2 — CID 140723041

About [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate

[3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 140723041) has the molecular formula C49H54F4O11S2 and a molecular weight of 959.09 g/mol. Its IUPAC name is [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
• PubChem CID: 140723041
• Molecular Formula: C49H54F4O11S2
• Molecular Weight: 959.09 g/mol
• Exact Mass: 958.30
• IUPAC Name: [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
• SMILES: COc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C34CC5CC(CC(O)(C5)C3)C4)c3ccccc3-c3ccccc32)cc1CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C49H54F4O11S2/c1-45(34-17-29-15-30(19-34)20-35(45)18-29)63-43(55)27-62-42(54)22-33-21-36(11-12-39(33)60-2)65(40-9-5-3-7-37(40)38-8-4-6-10-41(38)65)64-66(58,59)49(52,53)48(50,51)13-14-61-44(56)46-23-31-16-32(24-46)26-47(57,25-31)28-46/h3-12,21,29-32,34-35,57H,13-20,22-28H2,1-2H3
• InChIKey: WFXQMCSSHYWTOK-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.09
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate?

The IUPAC name of [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate (CID 140723041) is [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate.

What is the SMILES notation for [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate?

The canonical SMILES for [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate is COc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)CCOC(=O)C34CC5CC(CC(O)(C5)C3)C4)c3ccccc3-c3ccccc32)cc1CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate?

The InChIKey is WFXQMCSSHYWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F4O11S2/c1-45(34-17-29-15-30(19-34)20-35(45)18-29)63-43(55)27-62-42(54)22-33-21-36(11-12-39(33)60-2)65(40-9-5-3-7-37(40)38-8-4-6-10-41(38)65)64-66(58,59)49(52,53)48(50,51)13-14-61-44(56)46-23-31-16-32(24-46)26-47(57,25-31)28-46/h3-12,21,29-32,34-35,57H,13-20,22-28H2,1-2H3.

What are the key properties of [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate?

[3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 959.09 g/mol, XLogP of 9.56, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,4,4-tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 140723041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).