magnesium dihexyl sulfate

C12H26MgO4S+2 — CID 21125103

IUPACmagnesium dihexyl sulfate
SMILESCCCCCCOS(=O)(=O)OCCCCCC.[Mg+2]
InChIInChI=1S/C12H26O4S.Mg/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2;/h3-12H2,1-2H3;/q;+2
InChIKeyCLACWAWMOXBTOO-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.04
Rot. Bonds12

About magnesium dihexyl sulfate

magnesium dihexyl sulfate (PubChem CID 21125103) has the molecular formula C12H26MgO4S+2 and a molecular weight of 290.71 g/mol. Its IUPAC name is magnesium dihexyl sulfate.

Molecular Properties

Compound Namemagnesium dihexyl sulfate
PubChem CID21125103
Molecular FormulaC12H26MgO4S+2
Molecular Weight290.71 g/mol
Exact Mass290.14
IUPAC Namemagnesium dihexyl sulfate
SMILESCCCCCCOS(=O)(=O)OCCCCCC.[Mg+2]
InChIInChI=1S/C12H26O4S.Mg/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2;/h3-12H2,1-2H3;/q;+2
InChIKeyCLACWAWMOXBTOO-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
sodium dihexadecyl sulfate
CID 23616668
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289
dodecyl 2-sulfanylethyl sulfate
CID 88509684
2-aminoethyl dodecyl sulfate
CID 87208961
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
azane;methyl octadecyl sulfate
CID 89401609

Frequently Asked Questions

What is the IUPAC name of magnesium dihexyl sulfate?
The IUPAC name of magnesium dihexyl sulfate (CID 21125103) is magnesium dihexyl sulfate.
What is the SMILES notation for magnesium dihexyl sulfate?
The canonical SMILES for magnesium dihexyl sulfate is CCCCCCOS(=O)(=O)OCCCCCC.[Mg+2].
What is the InChIKey of magnesium dihexyl sulfate?
The InChIKey is CLACWAWMOXBTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.Mg/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2;/h3-12H2,1-2H3;/q;+2.
What are the key properties of magnesium dihexyl sulfate?
magnesium dihexyl sulfate has a molecular weight of 290.71 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium dihexyl sulfate is sourced from PubChem (CID 21125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).