2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C34H48F2O8S — CID 138509551

About 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 138509551) has the molecular formula C34H48F2O8S and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 138509551
• Molecular Formula: C34H48F2O8S
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.30
• IUPAC Name: 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CCCOCCCCC(C(=O)c1ccc2c(c1)CCO2)C(C)(C)CC1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C34H48F2O8S/c1-4-11-42-12-6-5-7-28(30(37)24-8-9-29-23(16-24)10-13-43-29)32(2,3)20-27-25-14-22-15-26(27)19-33(17-22,18-25)31(38)44-21-34(35,36)45(39,40)41/h8-9,16,22,25-28H,4-7,10-15,17-21H2,1-3H3,(H,39,40,41)
• InChIKey: VFEJUFPDRJHROU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 138509551) is 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is CCCOCCCCC(C(=O)c1ccc2c(c1)CCO2)C(C)(C)CC1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C2.

What is the InChIKey of 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is VFEJUFPDRJHROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F2O8S/c1-4-11-42-12-6-5-7-28(30(37)24-8-9-29-23(16-24)10-13-43-29)32(2,3)20-27-25-14-22-15-26(27)19-33(17-22,18-25)31(38)44-21-34(35,36)45(39,40)41/h8-9,16,22,25-28H,4-7,10-15,17-21H2,1-3H3,(H,39,40,41).

What are the key properties of 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 654.81 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,2-dimethyl-7-propoxyheptyl]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 138509551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).