2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

C14H24O6S — CID 140969540

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (PubChem CID 140969540) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
• PubChem CID: 140969540
• Molecular Formula: C14H24O6S
• Molecular Weight: 320.41 g/mol
• Exact Mass: 320.13
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
• SMILES: CC1C=CC=CC1(C)S(=O)(=O)OCCOCCOCCO
• InChI: InChI=1S/C14H24O6S/c1-13-5-3-4-6-14(13,2)21(16,17)20-12-11-19-10-9-18-8-7-15/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: XWIOOXDEWXDTLI-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.41
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate (CID 140969540) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is CC1C=CC=CC1(C)S(=O)(=O)OCCOCCOCCO.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?

The InChIKey is XWIOOXDEWXDTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-13-5-3-4-6-14(13,2)21(16,17)20-12-11-19-10-9-18-8-7-15/h3-6,13,15H,7-12H2,1-2H3.

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate has a molecular weight of 320.41 g/mol, XLogP of 0.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 140969540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).