2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C21H21F5O7S — CID 118886331

IUPAC2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cccc(C(=O)OC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H21F5O7S/c22-20(23,24)18(21(25,26)34(29,30)31)32-16(27)14-2-1-3-15(7-14)17(28)33-19-8-11-4-12(9-19)6-13(5-11)10-19/h1-3,7,11-13,18H,4-6,8-10H2,(H,29,30,31)
InChIKeyZAOSCAWQSGXJHG-UHFFFAOYSA-N
MW512.45 g/mol
LogP4.38
Rot. Bonds6

About 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 118886331) has the molecular formula C21H21F5O7S and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID118886331
Molecular FormulaC21H21F5O7S
Molecular Weight512.45 g/mol
Exact Mass512.09
IUPAC Name2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cccc(C(=O)OC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H21F5O7S/c22-20(23,24)18(21(25,26)34(29,30)31)32-16(27)14-2-1-3-15(7-14)17(28)33-19-8-11-4-12(9-19)6-13(5-11)10-19/h1-3,7,11-13,18H,4-6,8-10H2,(H,29,30,31)
InChIKeyZAOSCAWQSGXJHG-UHFFFAOYSA-N
XLogP4.38
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 118886331) is 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cccc(C(=O)OC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is ZAOSCAWQSGXJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O7S/c22-20(23,24)18(21(25,26)34(29,30)31)32-16(27)14-2-1-3-15(7-14)17(28)33-19-8-11-4-12(9-19)6-13(5-11)10-19/h1-3,7,11-13,18H,4-6,8-10H2,(H,29,30,31).
What are the key properties of 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 512.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyloxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118886331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).