ethyl tricosa-1,22-diene-12-sulfonate

C25H48O3S — CID 101474385

IUPACethyl tricosa-1,22-diene-12-sulfonate
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)S(=O)(=O)OCC
InChIInChI=1S/C25H48O3S/c1-4-7-9-11-13-15-17-19-21-23-25(29(26,27)28-6-3)24-22-20-18-16-14-12-10-8-5-2/h4-5,25H,1-2,6-24H2,3H3
InChIKeyYUUICCWMGDOQQW-UHFFFAOYSA-N
MW428.72 g/mol
LogP8.12
Rot. Bonds23

About ethyl tricosa-1,22-diene-12-sulfonate

ethyl tricosa-1,22-diene-12-sulfonate (PubChem CID 101474385) has the molecular formula C25H48O3S and a molecular weight of 428.72 g/mol. Its IUPAC name is ethyl tricosa-1,22-diene-12-sulfonate.

Molecular Properties

Compound Nameethyl tricosa-1,22-diene-12-sulfonate
PubChem CID101474385
Molecular FormulaC25H48O3S
Molecular Weight428.72 g/mol
Exact Mass428.33
IUPAC Nameethyl tricosa-1,22-diene-12-sulfonate
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)S(=O)(=O)OCC
InChIInChI=1S/C25H48O3S/c1-4-7-9-11-13-15-17-19-21-23-25(29(26,27)28-6-3)24-22-20-18-16-14-12-10-8-5-2/h4-5,25H,1-2,6-24H2,3H3
InChIKeyYUUICCWMGDOQQW-UHFFFAOYSA-N
XLogP8.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl tricosa-1,22-diene-12-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

12,12-diethoxydodec-1-ene
CID 146004846
2-(methylsulfonyloxymethyl)oct-7-enyl methanesulfonate
CID 46187026
12-propan-2-yltricosa-1,22-diene
CID 102161324
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
1-(ethylamino)-1-oxoundec-10-ene-4-sulfonic acid
CID 173264422
26-methylheptacos-1-ene
CID 154926473
25-methylhexacos-1-ene
CID 141407501
1-ethoxy-N-ethylnon-8-en-2-amine
CID 107009273
7-pentyltridec-1-ene
CID 123620244
12-pentyltricosa-1,22-diene
CID 102409743
14-methylhexadec-1-ene
CID 86185732
11-methyltridec-1-ene
CID 528465

Frequently Asked Questions

What is the IUPAC name of ethyl tricosa-1,22-diene-12-sulfonate?
The IUPAC name of ethyl tricosa-1,22-diene-12-sulfonate (CID 101474385) is ethyl tricosa-1,22-diene-12-sulfonate.
What is the SMILES notation for ethyl tricosa-1,22-diene-12-sulfonate?
The canonical SMILES for ethyl tricosa-1,22-diene-12-sulfonate is C=CCCCCCCCCCC(CCCCCCCCCC=C)S(=O)(=O)OCC.
What is the InChIKey of ethyl tricosa-1,22-diene-12-sulfonate?
The InChIKey is YUUICCWMGDOQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3S/c1-4-7-9-11-13-15-17-19-21-23-25(29(26,27)28-6-3)24-22-20-18-16-14-12-10-8-5-2/h4-5,25H,1-2,6-24H2,3H3.
What are the key properties of ethyl tricosa-1,22-diene-12-sulfonate?
ethyl tricosa-1,22-diene-12-sulfonate has a molecular weight of 428.72 g/mol, XLogP of 8.12, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl tricosa-1,22-diene-12-sulfonate is sourced from PubChem (CID 101474385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).