bis(1-butoxyethyl) sulfate

C12H26O6S — CID 88713543

IUPACbis(1-butoxyethyl) sulfate
SMILESCCCCOC(C)OS(=O)(=O)OC(C)OCCCC
InChIInChI=1S/C12H26O6S/c1-5-7-9-15-11(3)17-19(13,14)18-12(4)16-10-8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyPZSNNMFZIZNQNT-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.59
Rot. Bonds12

About bis(1-butoxyethyl) sulfate

bis(1-butoxyethyl) sulfate (PubChem CID 88713543) has the molecular formula C12H26O6S and a molecular weight of 298.40 g/mol. Its IUPAC name is bis(1-butoxyethyl) sulfate.

Molecular Properties

Compound Namebis(1-butoxyethyl) sulfate
PubChem CID88713543
Molecular FormulaC12H26O6S
Molecular Weight298.40 g/mol
Exact Mass298.15
IUPAC Namebis(1-butoxyethyl) sulfate
SMILESCCCCOC(C)OS(=O)(=O)OC(C)OCCCC
InChIInChI=1S/C12H26O6S/c1-5-7-9-15-11(3)17-19(13,14)18-12(4)16-10-8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyPZSNNMFZIZNQNT-UHFFFAOYSA-N
XLogP2.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-dodecoxyethyl hydrogen sulfate
CID 20975887
1-[1-(1-methoxyethoxy)ethoxy]butane
CID 22025807
1-[1-(dimethoxymethoxy)ethoxy]butane
CID 174779567
1-butoxyethoxymethanol
CID 19047949
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
sodium 1-(1-dodecoxyethoxy)ethyl sulfate
CID 23719523
1-propan-2-yloxybutane;zirconium
CID 174617524
1,1,4,4-tetrabutoxybutane
CID 139887225
methane;1-propan-2-yloxybutane
CID 158518476
sodium;1-dodecoxyethoxy ethyl sulfate;hydride
CID 173150182
1,1,3,3-tetrabutoxypropan-2-one
CID 546234

Frequently Asked Questions

What is the IUPAC name of bis(1-butoxyethyl) sulfate?
The IUPAC name of bis(1-butoxyethyl) sulfate (CID 88713543) is bis(1-butoxyethyl) sulfate.
What is the SMILES notation for bis(1-butoxyethyl) sulfate?
The canonical SMILES for bis(1-butoxyethyl) sulfate is CCCCOC(C)OS(=O)(=O)OC(C)OCCCC.
What is the InChIKey of bis(1-butoxyethyl) sulfate?
The InChIKey is PZSNNMFZIZNQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6S/c1-5-7-9-15-11(3)17-19(13,14)18-12(4)16-10-8-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(1-butoxyethyl) sulfate?
bis(1-butoxyethyl) sulfate has a molecular weight of 298.40 g/mol, XLogP of 2.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butoxyethyl) sulfate is sourced from PubChem (CID 88713543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).