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

C24H26F6O9S — CID 121444684

IUPAC3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C24H26F6O9S/c25-23(26,27)22(34,24(28,29)30)1-2-38-18(31)15-4-16(6-17(5-15)40(35,36)37)19(32)39-12-20-7-13-3-14(8-20)10-21(33,9-13)11-20/h4-6,13-14,33-34H,1-3,7-12H2,(H,35,36,37)
InChIKeyRCBHNTOKCNDTIY-UHFFFAOYSA-N
MW604.52 g/mol
LogP3.82
Rot. Bonds8

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

3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (PubChem CID 121444684) has the molecular formula C24H26F6O9S and a molecular weight of 604.52 g/mol. Its IUPAC name is 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
PubChem CID121444684
Molecular FormulaC24H26F6O9S
Molecular Weight604.52 g/mol
Exact Mass604.12
IUPAC Name3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(C(=O)OCC23CC4CC(CC(O)(C4)C2)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C24H26F6O9S/c25-23(26,27)22(34,24(28,29)30)1-2-38-18(31)15-4-16(6-17(5-15)40(35,36)37)19(32)39-12-20-7-13-3-14(8-20)10-21(33,9-13)11-20/h4-6,13-14,33-34H,1-3,7-12H2,(H,35,36,37)
InChIKeyRCBHNTOKCNDTIY-UHFFFAOYSA-N
XLogP3.82
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The IUPAC name of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (CID 121444684) is 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.
What is the SMILES notation for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The canonical SMILES for 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is O=C(OCCC(O)(C(F)(F)F)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-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The InChIKey is RCBHNTOKCNDTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O9S/c25-23(26,27)22(34,24(28,29)30)1-2-38-18(31)15-4-16(6-17(5-15)40(35,36)37)19(32)39-12-20-7-13-3-14(8-20)10-21(33,9-13)11-20/h4-6,13-14,33-34H,1-3,7-12H2,(H,35,36,37).
What are the key properties of 3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
3-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid has a molecular weight of 604.52 g/mol, XLogP of 3.82, 8 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-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 121444684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).