sodium 4-methyldodecyl sulfate

C13H27NaO4S — CID 58340697

IUPACsodium 4-methyldodecyl sulfate
SMILESCCCCCCCCC(C)CCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H28O4S.Na/c1-3-4-5-6-7-8-10-13(2)11-9-12-17-18(14,15)16;/h13H,3-12H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyAZQNSTNVEGQDQJ-UHFFFAOYSA-M
MW302.41 g/mol
LogP0.63
Rot. Bonds12

About sodium 4-methyldodecyl sulfate

sodium 4-methyldodecyl sulfate (PubChem CID 58340697) has the molecular formula C13H27NaO4S and a molecular weight of 302.41 g/mol. Its IUPAC name is sodium 4-methyldodecyl sulfate.

Molecular Properties

Compound Namesodium 4-methyldodecyl sulfate
PubChem CID58340697
Molecular FormulaC13H27NaO4S
Molecular Weight302.41 g/mol
Exact Mass302.15
IUPAC Namesodium 4-methyldodecyl sulfate
SMILESCCCCCCCCC(C)CCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H28O4S.Na/c1-3-4-5-6-7-8-10-13(2)11-9-12-17-18(14,15)16;/h13H,3-12H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyAZQNSTNVEGQDQJ-UHFFFAOYSA-M
XLogP0.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methyldecyl sulfate
CID 24796516
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
aluminum;sodium;dodecyl sulfate
CID 160751560
bis(7-methyldodecyl) sulfate
CID 140502369
sodium;dodecyl sulfate;bis(oxygen(2-));titanium(4+)
CID 162039562
potassium decyl sulfate
CID 23673657
copper(1+);dodecyl sulfate
CID 174360133
cobalt(2+);dodecyl sulfate
CID 87268751

Frequently Asked Questions

What is the IUPAC name of sodium 4-methyldodecyl sulfate?
The IUPAC name of sodium 4-methyldodecyl sulfate (CID 58340697) is sodium 4-methyldodecyl sulfate.
What is the SMILES notation for sodium 4-methyldodecyl sulfate?
The canonical SMILES for sodium 4-methyldodecyl sulfate is CCCCCCCCC(C)CCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-methyldodecyl sulfate?
The InChIKey is AZQNSTNVEGQDQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O4S.Na/c1-3-4-5-6-7-8-10-13(2)11-9-12-17-18(14,15)16;/h13H,3-12H2,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-methyldodecyl sulfate?
sodium 4-methyldodecyl sulfate has a molecular weight of 302.41 g/mol, XLogP of 0.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyldodecyl sulfate is sourced from PubChem (CID 58340697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).