sodium 4-decoxybutyl sulfate

C14H29NaO5S — CID 23689434

IUPACsodium 4-decoxybutyl sulfate
SMILESCCCCCCCCCCOCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyKZZYCFYBCUUFOG-UHFFFAOYSA-M
MW332.44 g/mol
LogP0.40
Rot. Bonds15

About sodium 4-decoxybutyl sulfate

sodium 4-decoxybutyl sulfate (PubChem CID 23689434) has the molecular formula C14H29NaO5S and a molecular weight of 332.44 g/mol. Its IUPAC name is sodium 4-decoxybutyl sulfate.

Molecular Properties

Compound Namesodium 4-decoxybutyl sulfate
PubChem CID23689434
Molecular FormulaC14H29NaO5S
Molecular Weight332.44 g/mol
Exact Mass332.16
IUPAC Namesodium 4-decoxybutyl sulfate
SMILESCCCCCCCCCCOCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyKZZYCFYBCUUFOG-UHFFFAOYSA-M
XLogP0.40
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 50.40
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

sodium 12-butoxydodecyl sulfate
CID 170847606
potassium 4-octoxybutyl sulfate
CID 23689427
potassium 4-decoxybutyl sulfate
CID 23689433
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
2-octoxyethyl sulfate
CID 59378503
2-tridecoxyethyl sulfate
CID 123176891
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962

Frequently Asked Questions

What is the IUPAC name of sodium 4-decoxybutyl sulfate?
The IUPAC name of sodium 4-decoxybutyl sulfate (CID 23689434) is sodium 4-decoxybutyl sulfate.
What is the SMILES notation for sodium 4-decoxybutyl sulfate?
The canonical SMILES for sodium 4-decoxybutyl sulfate is CCCCCCCCCCOCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-decoxybutyl sulfate?
The InChIKey is KZZYCFYBCUUFOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O5S.Na/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19-20(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-decoxybutyl sulfate?
sodium 4-decoxybutyl sulfate has a molecular weight of 332.44 g/mol, XLogP of 0.40, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-decoxybutyl sulfate is sourced from PubChem (CID 23689434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).