4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid

C19H28F4O4S — CID 89153462

IUPAC4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCCCCCCCC(C)C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C19H28F4O4S/c1-4-5-6-7-8-9-10-12(2)13(3)11-27-18-14(20)16(22)19(28(24,25)26)17(23)15(18)21/h12-13H,4-11H2,1-3H3,(H,24,25,26)
InChIKeyMGJGJLHXJCBRLU-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.89
Rot. Bonds12

About 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 89153462) has the molecular formula C19H28F4O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID89153462
Molecular FormulaC19H28F4O4S
Molecular Weight428.49 g/mol
Exact Mass428.16
IUPAC Name4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCCCCCCCC(C)C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C19H28F4O4S/c1-4-5-6-7-8-9-10-12(2)13(3)11-27-18-14(20)16(22)19(28(24,25)26)17(23)15(18)21/h12-13H,4-11H2,1-3H3,(H,24,25,26)
InChIKeyMGJGJLHXJCBRLU-UHFFFAOYSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 89153462) is 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCCCCCCC(C)C(C)COc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is MGJGJLHXJCBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4O4S/c1-4-5-6-7-8-9-10-12(2)13(3)11-27-18-14(20)16(22)19(28(24,25)26)17(23)15(18)21/h12-13H,4-11H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 428.49 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylundecoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 89153462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).