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

C24H26F6O8S — CID 121444737

IUPAC3-(1-adamantylmethoxycarbonyl)-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(C4)C2)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C24H26F6O8S/c25-23(26,27)22(33,24(28,29)30)1-2-37-19(31)16-6-17(8-18(7-16)39(34,35)36)20(32)38-12-21-9-13-3-14(10-21)5-15(4-13)11-21/h6-8,13-15,33H,1-5,9-12H2,(H,34,35,36)
InChIKeyWJXXKKQSRKETLZ-UHFFFAOYSA-N
MW588.52 g/mol
LogP4.71
Rot. Bonds8

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

3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (PubChem CID 121444737) has the molecular formula C24H26F6O8S and a molecular weight of 588.52 g/mol. Its IUPAC name is 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid
PubChem CID121444737
Molecular FormulaC24H26F6O8S
Molecular Weight588.52 g/mol
Exact Mass588.13
IUPAC Name3-(1-adamantylmethoxycarbonyl)-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(C4)C2)C3)cc(S(=O)(=O)O)c1
InChIInChI=1S/C24H26F6O8S/c25-23(26,27)22(33,24(28,29)30)1-2-37-19(31)16-6-17(8-18(7-16)39(34,35)36)20(32)38-12-21-9-13-3-14(10-21)5-15(4-13)11-21/h6-8,13-15,33H,1-5,9-12H2,(H,34,35,36)
InChIKeyWJXXKKQSRKETLZ-UHFFFAOYSA-N
XLogP4.71
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid (CID 121444737) is 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The canonical SMILES for 3-(1-adamantylmethoxycarbonyl)-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(C4)C2)C3)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
The InChIKey is WJXXKKQSRKETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O8S/c25-23(26,27)22(33,24(28,29)30)1-2-37-19(31)16-6-17(8-18(7-16)39(34,35)36)20(32)38-12-21-9-13-3-14(10-21)5-15(4-13)11-21/h6-8,13-15,33H,1-5,9-12H2,(H,34,35,36).
What are the key properties of 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid?
3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid has a molecular weight of 588.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethoxycarbonyl)-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 121444737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).