dodecyl methyl sulfate

C13H27O4S+ — CID 90892566

IUPACdodecyl methyl sulfate
SMILES[CH2+]OS(=O)(=O)OCCCCCCCCCCCC
InChIInChI=1S/C13H27O4S/c1-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16-2/h2-13H2,1H3/q+1
InChIKeyYNAUIAMFHCJLGM-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.98
Rot. Bonds13

About dodecyl methyl sulfate

dodecyl methyl sulfate (PubChem CID 90892566) has the molecular formula C13H27O4S+ and a molecular weight of 279.42 g/mol. Its IUPAC name is dodecyl methyl sulfate.

Molecular Properties

Compound Namedodecyl methyl sulfate
PubChem CID90892566
Molecular FormulaC13H27O4S+
Molecular Weight279.42 g/mol
Exact Mass279.16
IUPAC Namedodecyl methyl sulfate
SMILES[CH2+]OS(=O)(=O)OCCCCCCCCCCCC
InChIInChI=1S/C13H27O4S/c1-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16-2/h2-13H2,1H3/q+1
InChIKeyYNAUIAMFHCJLGM-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze dodecyl methyl 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

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
azane;methyl octadecyl sulfate
CID 89401609
CID 158400651
CID 158400651
bis(3-hexoxypropyl) sulfate
CID 139845289
diheptoxy-oxo-sulfanylidene-λ6-sulfane
CID 174817638
dodecyl 2-sulfanylethyl sulfate
CID 88509684

Frequently Asked Questions

What is the IUPAC name of dodecyl methyl sulfate?
The IUPAC name of dodecyl methyl sulfate (CID 90892566) is dodecyl methyl sulfate.
What is the SMILES notation for dodecyl methyl sulfate?
The canonical SMILES for dodecyl methyl sulfate is [CH2+]OS(=O)(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl methyl sulfate?
The InChIKey is YNAUIAMFHCJLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O4S/c1-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16-2/h2-13H2,1H3/q+1.
What are the key properties of dodecyl methyl sulfate?
dodecyl methyl sulfate has a molecular weight of 279.42 g/mol, XLogP of 3.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl methyl sulfate is sourced from PubChem (CID 90892566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).