3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C21H20F6O8S2 — CID 58364137

IUPAC3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C21H20F6O8S2/c1-3-13(2)15-6-8-16(9-7-15)18(28)34-12-14-4-10-17(11-5-14)35-37(32,33)21(26,27)19(22,23)20(24,25)36(29,30)31/h4-11,13H,3,12H2,1-2H3,(H,29,30,31)
InChIKeyDEGIPRQFRGYCMM-UHFFFAOYSA-N
MW578.51 g/mol
LogP4.97
Rot. Bonds11

About 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 58364137) has the molecular formula C21H20F6O8S2 and a molecular weight of 578.51 g/mol. Its IUPAC name is 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID58364137
Molecular FormulaC21H20F6O8S2
Molecular Weight578.51 g/mol
Exact Mass578.05
IUPAC Name3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C21H20F6O8S2/c1-3-13(2)15-6-8-16(9-7-15)18(28)34-12-14-4-10-17(11-5-14)35-37(32,33)21(26,27)19(22,23)20(24,25)36(29,30)31/h4-11,13H,3,12H2,1-2H3,(H,29,30,31)
InChIKeyDEGIPRQFRGYCMM-UHFFFAOYSA-N
XLogP4.97
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 58364137) is 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC(C)c1ccc(C(=O)OCc2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is DEGIPRQFRGYCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6O8S2/c1-3-13(2)15-6-8-16(9-7-15)18(28)34-12-14-4-10-17(11-5-14)35-37(32,33)21(26,27)19(22,23)20(24,25)36(29,30)31/h4-11,13H,3,12H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 578.51 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butan-2-ylbenzoyl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58364137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).