3-methyldecyl sulfate

C11H23O4S- — CID 24796516

IUPAC3-methyldecyl sulfate
SMILESCCCCCCCC(C)CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H24O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h11H,3-10H2,1-2H3,(H,12,13,14)/p-1
InChIKeyPMRNMUBZZGJGNL-UHFFFAOYSA-M
MW251.37 g/mol
LogP2.85
Rot. Bonds10

About 3-methyldecyl sulfate

3-methyldecyl sulfate (PubChem CID 24796516) has the molecular formula C11H23O4S- and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-methyldecyl sulfate.

Molecular Properties

Compound Name3-methyldecyl sulfate
PubChem CID24796516
Molecular FormulaC11H23O4S-
Molecular Weight251.37 g/mol
Exact Mass251.13
IUPAC Name3-methyldecyl sulfate
SMILESCCCCCCCC(C)CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H24O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h11H,3-10H2,1-2H3,(H,12,13,14)/p-1
InChIKeyPMRNMUBZZGJGNL-UHFFFAOYSA-M
XLogP2.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.85
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

sodium 4-methyldodecyl sulfate
CID 58340697
bis(7-methyldodecyl) sulfate
CID 140502369
sodium heptacosyl sulfate
CID 155090064
disodium bis(hexadecyl sulfate)
CID 10394875
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
potassium decyl sulfate
CID 23673657
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
calcium nonyl sulfate
CID 101286747
magnesium bis(tricosyl sulfate)
CID 101286759

Frequently Asked Questions

What is the IUPAC name of 3-methyldecyl sulfate?
The IUPAC name of 3-methyldecyl sulfate (CID 24796516) is 3-methyldecyl sulfate.
What is the SMILES notation for 3-methyldecyl sulfate?
The canonical SMILES for 3-methyldecyl sulfate is CCCCCCCC(C)CCOS(=O)(=O)[O-].
What is the InChIKey of 3-methyldecyl sulfate?
The InChIKey is PMRNMUBZZGJGNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h11H,3-10H2,1-2H3,(H,12,13,14)/p-1.
What are the key properties of 3-methyldecyl sulfate?
3-methyldecyl sulfate has a molecular weight of 251.37 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldecyl sulfate is sourced from PubChem (CID 24796516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).