4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C17H16F4O4S — CID 144780773

IUPAC4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCCCc1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C17H16F4O4S/c1-2-3-4-10-5-7-11(8-6-10)9-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h5-8H,2-4,9H2,1H3,(H,22,23,24)
InChIKeyRVOZNFBKPDILID-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.41
Rot. Bonds7

About 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 144780773) has the molecular formula C17H16F4O4S and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID144780773
Molecular FormulaC17H16F4O4S
Molecular Weight392.37 g/mol
Exact Mass392.07
IUPAC Name4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCCCc1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C17H16F4O4S/c1-2-3-4-10-5-7-11(8-6-10)9-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h5-8H,2-4,9H2,1H3,(H,22,23,24)
InChIKeyRVOZNFBKPDILID-UHFFFAOYSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic 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 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 144780773) is 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCCCc1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is RVOZNFBKPDILID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O4S/c1-2-3-4-10-5-7-11(8-6-10)9-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19/h5-8H,2-4,9H2,1H3,(H,22,23,24).
What are the key properties of 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 392.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 144780773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).