4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C18H26F4O4S — CID 23074820

IUPAC4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C18H26F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-12H2,1H3,(H,23,24,25)
InChIKeyRVVWEEHMUKQEBQ-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.79
Rot. Bonds13

About 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 23074820) has the molecular formula C18H26F4O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID23074820
Molecular FormulaC18H26F4O4S
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C18H26F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-12H2,1H3,(H,23,24,25)
InChIKeyRVVWEEHMUKQEBQ-UHFFFAOYSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.79
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-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 23074820) is 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is RVVWEEHMUKQEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-12H2,1H3,(H,23,24,25).
What are the key properties of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 414.46 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 23074820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).