2-octoxyethyl sulfate

C10H21O5S- — CID 59378503

IUPAC2-octoxyethyl sulfate
SMILESCCCCCCCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C10H22O5S/c1-2-3-4-5-6-7-8-14-9-10-15-16(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1
InChIKeyOZAZURDYKFPZQX-UHFFFAOYSA-M
MW253.34 g/mol
LogP1.84
Rot. Bonds11

About 2-octoxyethyl sulfate

2-octoxyethyl sulfate (PubChem CID 59378503) has the molecular formula C10H21O5S- and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-octoxyethyl sulfate.

Molecular Properties

Compound Name2-octoxyethyl sulfate
PubChem CID59378503
Molecular FormulaC10H21O5S-
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name2-octoxyethyl sulfate
SMILESCCCCCCCCOCCOS(=O)(=O)[O-]
InChIInChI=1S/C10H22O5S/c1-2-3-4-5-6-7-8-14-9-10-15-16(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1
InChIKeyOZAZURDYKFPZQX-UHFFFAOYSA-M
XLogP1.84
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.84
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-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
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
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284

Frequently Asked Questions

What is the IUPAC name of 2-octoxyethyl sulfate?
The IUPAC name of 2-octoxyethyl sulfate (CID 59378503) is 2-octoxyethyl sulfate.
What is the SMILES notation for 2-octoxyethyl sulfate?
The canonical SMILES for 2-octoxyethyl sulfate is CCCCCCCCOCCOS(=O)(=O)[O-].
What is the InChIKey of 2-octoxyethyl sulfate?
The InChIKey is OZAZURDYKFPZQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O5S/c1-2-3-4-5-6-7-8-14-9-10-15-16(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1.
What are the key properties of 2-octoxyethyl sulfate?
2-octoxyethyl sulfate has a molecular weight of 253.34 g/mol, XLogP of 1.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxyethyl sulfate is sourced from PubChem (CID 59378503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).