2-tridecoxyethyl sulfate

C15H31O5S- — CID 123176891

IUPAC2-tridecoxyethyl sulfate
SMILESCCCCCCCCCCCCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)/p-1
InChIKeyAHAXNKVRLZGFKQ-UHFFFAOYSA-M
MW323.48 g/mol
LogP3.79
Rot. Bonds16

About 2-tridecoxyethyl sulfate

2-tridecoxyethyl sulfate (PubChem CID 123176891) has the molecular formula C15H31O5S- and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-tridecoxyethyl sulfate.

Molecular Properties

Compound Name2-tridecoxyethyl sulfate
PubChem CID123176891
Molecular FormulaC15H31O5S-
Molecular Weight323.48 g/mol
Exact Mass323.19
IUPAC Name2-tridecoxyethyl sulfate
SMILESCCCCCCCCCCCCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)/p-1
InChIKeyAHAXNKVRLZGFKQ-UHFFFAOYSA-M
XLogP3.79
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
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
cobalt(2+);dodecyl sulfate
CID 87268751
potassium decyl sulfate
CID 23673657
dodecyl sulfate;gadolinium(3+)
CID 102378284
calcium nonyl sulfate
CID 101286747

Frequently Asked Questions

What is the IUPAC name of 2-tridecoxyethyl sulfate?
The IUPAC name of 2-tridecoxyethyl sulfate (CID 123176891) is 2-tridecoxyethyl sulfate.
What is the SMILES notation for 2-tridecoxyethyl sulfate?
The canonical SMILES for 2-tridecoxyethyl sulfate is CCCCCCCCCCCCCOCCOS(=O)(=O)[O-].
What is the InChIKey of 2-tridecoxyethyl sulfate?
The InChIKey is AHAXNKVRLZGFKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)/p-1.
What are the key properties of 2-tridecoxyethyl sulfate?
2-tridecoxyethyl sulfate has a molecular weight of 323.48 g/mol, XLogP of 3.79, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecoxyethyl sulfate is sourced from PubChem (CID 123176891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).