2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate

C21H43O8S- — CID 171151962

IUPAC2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C21H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24/h2-21H2,1H3,(H,22,23,24)/p-1
InChIKeyWNCBVFJYAHNHDS-UHFFFAOYSA-M
MW455.63 g/mol
LogP3.84
Rot. Bonds25

About 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate

2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate (PubChem CID 171151962) has the molecular formula C21H43O8S- and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate.

Molecular Properties

Compound Name2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
PubChem CID171151962
Molecular FormulaC21H43O8S-
Molecular Weight455.63 g/mol
Exact Mass455.27
IUPAC Name2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
SMILESCCCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C21H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24/h2-21H2,1H3,(H,22,23,24)/p-1
InChIKeyWNCBVFJYAHNHDS-UHFFFAOYSA-M
XLogP3.84
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-octoxyethyl sulfate
CID 59378503
2-tridecoxyethyl sulfate
CID 123176891
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
potassium 4-octoxybutyl sulfate
CID 23689427
potassium 4-decoxybutyl sulfate
CID 23689433
sodium 4-decoxybutyl sulfate
CID 23689434
sodium 12-butoxydodecyl sulfate
CID 170847606
zinc octyl sulfate
CID 139716471
potassium decyl sulfate
CID 23673657
calcium nonyl sulfate
CID 101286747
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate?
The IUPAC name of 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate (CID 171151962) is 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate.
What is the SMILES notation for 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate?
The canonical SMILES for 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate is CCCCCCCCCCCCCOCCOCCOCCOCCOS(=O)(=O)[O-].
What is the InChIKey of 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate?
The InChIKey is WNCBVFJYAHNHDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-25-14-15-26-16-17-27-18-19-28-20-21-29-30(22,23)24/h2-21H2,1H3,(H,22,23,24)/p-1.
What are the key properties of 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate?
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate has a molecular weight of 455.63 g/mol, XLogP of 3.84, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate is sourced from PubChem (CID 171151962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).