2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid

C24H38F4O4S — CID 58030926

IUPAC2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C24H38F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-23-19(25)21(27)24(33(29,30)31)22(28)20(23)26/h2-18H2,1H3,(H,29,30,31)
InChIKeyHGGGCXDQAOWZGE-UHFFFAOYSA-N
MW498.62 g/mol
LogP8.13
Rot. Bonds19

About 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid (PubChem CID 58030926) has the molecular formula C24H38F4O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid
PubChem CID58030926
Molecular FormulaC24H38F4O4S
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Name2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C24H38F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-23-19(25)21(27)24(33(29,30)31)22(28)20(23)26/h2-18H2,1H3,(H,29,30,31)
InChIKeyHGGGCXDQAOWZGE-UHFFFAOYSA-N
XLogP8.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 58.13
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'}

Analyze 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid (CID 58030926) is 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid?
The InChIKey is HGGGCXDQAOWZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-23-19(25)21(27)24(33(29,30)31)22(28)20(23)26/h2-18H2,1H3,(H,29,30,31).
What are the key properties of 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid has a molecular weight of 498.62 g/mol, XLogP of 8.13, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-octadecoxybenzenesulfonic acid is sourced from PubChem (CID 58030926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).