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

C24H26F6O9S — CID 121444717

IUPAC4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C3)C2)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C24H26F6O9S/c25-23(26,27)22(34,24(28,29)30)3-4-38-19(33)21-9-13-5-14(10-21)8-20(7-13,11-21)12-39-18(32)16-6-15(40(35,36)37)1-2-17(16)31/h1-2,6,13-14,31,34H,3-5,7-12H2,(H,35,36,37)
InChIKeyZRFHTUNVOQZKTC-UHFFFAOYSA-N
MW604.52 g/mol
LogP4.17
Rot. Bonds8

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

4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (PubChem CID 121444717) has the molecular formula C24H26F6O9S and a molecular weight of 604.52 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
PubChem CID121444717
Molecular FormulaC24H26F6O9S
Molecular Weight604.52 g/mol
Exact Mass604.12
IUPAC Name4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
SMILESO=C(OCC12CC3CC(C1)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C3)C2)c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C24H26F6O9S/c25-23(26,27)22(34,24(28,29)30)3-4-38-19(33)21-9-13-5-14(10-21)8-20(7-13,11-21)12-39-18(32)16-6-15(40(35,36)37)1-2-17(16)31/h1-2,6,13-14,31,34H,3-5,7-12H2,(H,35,36,37)
InChIKeyZRFHTUNVOQZKTC-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (CID 121444717) is 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is O=C(OCC12CC3CC(C1)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C3)C2)c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The InChIKey is ZRFHTUNVOQZKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O9S/c25-23(26,27)22(34,24(28,29)30)3-4-38-19(33)21-9-13-5-14(10-21)8-20(7-13,11-21)12-39-18(32)16-6-15(40(35,36)37)1-2-17(16)31/h1-2,6,13-14,31,34H,3-5,7-12H2,(H,35,36,37).
What are the key properties of 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid has a molecular weight of 604.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 121444717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).