3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C16H20F6O6S2 — CID 88542739

IUPAC3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(CCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C16H20F6O6S2/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-28-30(26,27)16(21,22)14(17,18)15(19,20)29(23,24)25/h6-9,11H,3-5,10H2,1-2H3,(H,23,24,25)
InChIKeyFVIYGDBRNHPHQN-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.19
Rot. Bonds11

About 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88542739) has the molecular formula C16H20F6O6S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID88542739
Molecular FormulaC16H20F6O6S2
Molecular Weight486.45 g/mol
Exact Mass486.06
IUPAC Name3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(CCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C16H20F6O6S2/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-28-30(26,27)16(21,22)14(17,18)15(19,20)29(23,24)25/h6-9,11H,3-5,10H2,1-2H3,(H,23,24,25)
InChIKeyFVIYGDBRNHPHQN-UHFFFAOYSA-N
XLogP4.19
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88542739) is 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CCC(C)c1ccc(CCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is FVIYGDBRNHPHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O6S2/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-28-30(26,27)16(21,22)14(17,18)15(19,20)29(23,24)25/h6-9,11H,3-5,10H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 486.45 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butan-2-ylphenyl)propoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88542739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).