4-(1-methoxypropyl)azulene-1-sulfonic acid

C14H16O4S — CID 88671514

IUPAC4-(1-methoxypropyl)azulene-1-sulfonic acid
SMILESCCC(OC)c1ccccc2c(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C14H16O4S/c1-3-13(18-2)11-6-4-5-7-12-10(11)8-9-14(12)19(15,16)17/h4-9,13H,3H2,1-2H3,(H,15,16,17)
InChIKeyUDEKTRFIQMIFAJ-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.14
Rot. Bonds4

About 4-(1-methoxypropyl)azulene-1-sulfonic acid

4-(1-methoxypropyl)azulene-1-sulfonic acid (PubChem CID 88671514) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-(1-methoxypropyl)azulene-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-methoxypropyl)azulene-1-sulfonic acid
PubChem CID88671514
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name4-(1-methoxypropyl)azulene-1-sulfonic acid
SMILESCCC(OC)c1ccccc2c(S(=O)(=O)O)ccc1-2
InChIInChI=1S/C14H16O4S/c1-3-13(18-2)11-6-4-5-7-12-10(11)8-9-14(12)19(15,16)17/h4-9,13H,3H2,1-2H3,(H,15,16,17)
InChIKeyUDEKTRFIQMIFAJ-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-methoxypropyl)azulene-1-sulfonic 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-(1-methoxypropyl)azulene-1-sulfonic acid?
The IUPAC name of 4-(1-methoxypropyl)azulene-1-sulfonic acid (CID 88671514) is 4-(1-methoxypropyl)azulene-1-sulfonic acid.
What is the SMILES notation for 4-(1-methoxypropyl)azulene-1-sulfonic acid?
The canonical SMILES for 4-(1-methoxypropyl)azulene-1-sulfonic acid is CCC(OC)c1ccccc2c(S(=O)(=O)O)ccc1-2.
What is the InChIKey of 4-(1-methoxypropyl)azulene-1-sulfonic acid?
The InChIKey is UDEKTRFIQMIFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-13(18-2)11-6-4-5-7-12-10(11)8-9-14(12)19(15,16)17/h4-9,13H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 4-(1-methoxypropyl)azulene-1-sulfonic acid?
4-(1-methoxypropyl)azulene-1-sulfonic acid has a molecular weight of 280.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropyl)azulene-1-sulfonic acid is sourced from PubChem (CID 88671514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).