sodium 12-butoxydodecyl sulfate

C16H33NaO5S — CID 170847606

IUPACsodium 12-butoxydodecyl sulfate
SMILESCCCCOCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O5S.Na/c1-2-3-14-20-15-12-10-8-6-4-5-7-9-11-13-16-21-22(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyJXJNWXPYHCLQIK-UHFFFAOYSA-M
MW360.49 g/mol
LogP1.18
Rot. Bonds17

About sodium 12-butoxydodecyl sulfate

sodium 12-butoxydodecyl sulfate (PubChem CID 170847606) has the molecular formula C16H33NaO5S and a molecular weight of 360.49 g/mol. Its IUPAC name is sodium 12-butoxydodecyl sulfate.

Molecular Properties

Compound Namesodium 12-butoxydodecyl sulfate
PubChem CID170847606
Molecular FormulaC16H33NaO5S
Molecular Weight360.49 g/mol
Exact Mass360.19
IUPAC Namesodium 12-butoxydodecyl sulfate
SMILESCCCCOCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H34O5S.Na/c1-2-3-14-20-15-12-10-8-6-4-5-7-9-11-13-16-21-22(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1
InChIKeyJXJNWXPYHCLQIK-UHFFFAOYSA-M
XLogP1.18
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.18
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'}

Analyze sodium 12-butoxydodecyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-decoxybutyl sulfate
CID 23689434
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 12-butoxydodecyl sulfate?
The IUPAC name of sodium 12-butoxydodecyl sulfate (CID 170847606) is sodium 12-butoxydodecyl sulfate.
What is the SMILES notation for sodium 12-butoxydodecyl sulfate?
The canonical SMILES for sodium 12-butoxydodecyl sulfate is CCCCOCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 12-butoxydodecyl sulfate?
The InChIKey is JXJNWXPYHCLQIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34O5S.Na/c1-2-3-14-20-15-12-10-8-6-4-5-7-9-11-13-16-21-22(17,18)19;/h2-16H2,1H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 12-butoxydodecyl sulfate?
sodium 12-butoxydodecyl sulfate has a molecular weight of 360.49 g/mol, XLogP of 1.18, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12-butoxydodecyl sulfate is sourced from PubChem (CID 170847606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).