2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate

C37H76O12S2 — CID 90894715

About 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate

2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate (PubChem CID 90894715) has the molecular formula C37H76O12S2 and a molecular weight of 777.14 g/mol. Its IUPAC name is 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate
• PubChem CID: 90894715
• Molecular Formula: C37H76O12S2
• Molecular Weight: 777.14 g/mol
• Exact Mass: 776.48
• IUPAC Name: 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)(COCCOS(=O)(=O)O)COCCOS(=O)(=O)O
• InChI: InChI=1S/C37H76O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44-33-37(35-46-29-31-48-50(38,39)40,36-47-30-32-49-51(41,42)43)34-45-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,38,39,40)(H,41,42,43)
• InChIKey: LMTXPWLYKXWKHW-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.14
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate?

The IUPAC name of 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate (CID 90894715) is 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate.

What is the SMILES notation for 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate?

The canonical SMILES for 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate is CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)(COCCOS(=O)(=O)O)COCCOS(=O)(=O)O.

What is the InChIKey of 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate?

The InChIKey is LMTXPWLYKXWKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O12S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-44-33-37(35-46-29-31-48-50(38,39)40,36-47-30-32-49-51(41,42)43)34-45-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,38,39,40)(H,41,42,43).

What are the key properties of 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate?

2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate has a molecular weight of 777.14 g/mol, XLogP of 9.08, 42 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-sulfooxyethoxymethyl)-3-tetradecoxy-2-(tetradecoxymethyl)propoxy]ethyl hydrogen sulfate is sourced from PubChem (CID 90894715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).