methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate

C14H20O4S — CID 123359782

IUPACmethyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate
SMILESCOS(=O)(=O)CCCOC1=CCC=CC=CCC=C1
InChIInChI=1S/C14H20O4S/c1-17-19(15,16)13-9-12-18-14-10-7-5-3-2-4-6-8-11-14/h2-5,8,10-11H,6-7,9,12-13H2,1H3
InChIKeyAUFTULFTAHDYPT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.72
Rot. Bonds6

About methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate

methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate (PubChem CID 123359782) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate
PubChem CID123359782
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate
SMILESCOS(=O)(=O)CCCOC1=CCC=CC=CCC=C1
InChIInChI=1S/C14H20O4S/c1-17-19(15,16)13-9-12-18-14-10-7-5-3-2-4-6-8-11-14/h2-5,8,10-11H,6-7,9,12-13H2,1H3
InChIKeyAUFTULFTAHDYPT-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate 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 methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate?
The IUPAC name of methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate (CID 123359782) is methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate.
What is the SMILES notation for methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate?
The canonical SMILES for methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate is COS(=O)(=O)CCCOC1=CCC=CC=CCC=C1.
What is the InChIKey of methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate?
The InChIKey is AUFTULFTAHDYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-17-19(15,16)13-9-12-18-14-10-7-5-3-2-4-6-8-11-14/h2-5,8,10-11H,6-7,9,12-13H2,1H3.
What are the key properties of methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate?
methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate is sourced from PubChem (CID 123359782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).