3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid

C24H28F4O9S — CID 129102885

About 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid

3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid (PubChem CID 129102885) has the molecular formula C24H28F4O9S and a molecular weight of 568.54 g/mol. Its IUPAC name is 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid
• PubChem CID: 129102885
• Molecular Formula: C24H28F4O9S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.14
• IUPAC Name: 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid
• SMILES: O=C(OCCC(O)(CF)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/C24H28F4O9S/c25-12-23(32,24(26,27)28)1-2-36-19(29)16-4-17(6-18(5-16)38(33,34)35)20(30)37-13-21-7-14-3-15(8-21)10-22(31,9-14)11-21/h4-6,14-15,31-32H,1-3,7-13H2,(H,33,34,35)
• InChIKey: XMCFPYFGGNHWOL-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid?

The IUPAC name of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid (CID 129102885) is 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid.

What is the SMILES notation for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid?

The canonical SMILES for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid is O=C(OCCC(O)(CF)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1.

What is the InChIKey of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid?

The InChIKey is XMCFPYFGGNHWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4O9S/c25-12-23(32,24(26,27)28)1-2-36-19(29)16-4-17(6-18(5-16)38(33,34)35)20(30)37-13-21-7-14-3-15(8-21)10-22(31,9-14)11-21/h4-6,14-15,31-32H,1-3,7-13H2,(H,33,34,35).

What are the key properties of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid?

3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid has a molecular weight of 568.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-(fluoromethyl)-3-hydroxybutoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 129102885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).