1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate

C14H30O6S — CID 101020272

IUPAC1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate
SMILESCCCCCCCCOCCOCC(CC)OS(=O)(=O)O
InChIInChI=1S/C14H30O6S/c1-3-5-6-7-8-9-10-18-11-12-19-13-14(4-2)20-21(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKeyREBPEKIKBSCCAF-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.98
Rot. Bonds15

About 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate

1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate (PubChem CID 101020272) has the molecular formula C14H30O6S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate
PubChem CID101020272
Molecular FormulaC14H30O6S
Molecular Weight326.46 g/mol
Exact Mass326.18
IUPAC Name1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate
SMILESCCCCCCCCOCCOCC(CC)OS(=O)(=O)O
InChIInChI=1S/C14H30O6S/c1-3-5-6-7-8-9-10-18-11-12-19-13-14(4-2)20-21(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKeyREBPEKIKBSCCAF-UHFFFAOYSA-N
XLogP2.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
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'}

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Related Compounds

sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
CID 101020285
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butyl hydrogen sulfate
CID 87407743
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
sodium 2-dodecoxyethyl hydrogen sulfate
CID 23618880
decan-3-yl hydrogen sulfate
CID 88755449
CID 171000795
CID 171000795
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexane;1-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-hexoxyethanol;sulfuric acid
CID 90068233
1-butoxyoctane;sulfuric acid;zinc
CID 175286221

Frequently Asked Questions

What is the IUPAC name of 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate?
The IUPAC name of 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate (CID 101020272) is 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate.
What is the SMILES notation for 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate?
The canonical SMILES for 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate is CCCCCCCCOCCOCC(CC)OS(=O)(=O)O.
What is the InChIKey of 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate?
The InChIKey is REBPEKIKBSCCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6S/c1-3-5-6-7-8-9-10-18-11-12-19-13-14(4-2)20-21(15,16)17/h14H,3-13H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate?
1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate has a molecular weight of 326.46 g/mol, XLogP of 2.98, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octoxyethoxy)butan-2-yl hydrogen sulfate is sourced from PubChem (CID 101020272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).