4,7-dioxododecyl methyl sulfate

C13H24O6S — CID 163545261

IUPAC4,7-dioxododecyl methyl sulfate
SMILESCCCCCC(=O)CCC(=O)CCCOS(=O)(=O)OC
InChIInChI=1S/C13H24O6S/c1-3-4-5-7-12(14)9-10-13(15)8-6-11-19-20(16,17)18-2/h3-11H2,1-2H3
InChIKeyBTGTVINZKBVWJE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.17
Rot. Bonds13

About 4,7-dioxododecyl methyl sulfate

4,7-dioxododecyl methyl sulfate (PubChem CID 163545261) has the molecular formula C13H24O6S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4,7-dioxododecyl methyl sulfate.

Molecular Properties

Compound Name4,7-dioxododecyl methyl sulfate
PubChem CID163545261
Molecular FormulaC13H24O6S
Molecular Weight308.40 g/mol
Exact Mass308.13
IUPAC Name4,7-dioxododecyl methyl sulfate
SMILESCCCCCC(=O)CCC(=O)CCCOS(=O)(=O)OC
InChIInChI=1S/C13H24O6S/c1-3-4-5-7-12(14)9-10-13(15)8-6-11-19-20(16,17)18-2/h3-11H2,1-2H3
InChIKeyBTGTVINZKBVWJE-UHFFFAOYSA-N
XLogP2.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
1-methoxynonan-4-one
CID 65091900
5-oxononadecyl hydrogen sulfate
CID 175694233
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
3-hydroxypropyl methyl sulfate
CID 54367099
6-decoxysulfonyloxyhexanoic acid
CID 87732084
2,7-dioxooctyl methyl sulfate
CID 158317602
hexadecanoate;2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 87410901
1-methoxytridecan-3-one
CID 62620260
pentacosan-7-one
CID 54551687
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of 4,7-dioxododecyl methyl sulfate?
The IUPAC name of 4,7-dioxododecyl methyl sulfate (CID 163545261) is 4,7-dioxododecyl methyl sulfate.
What is the SMILES notation for 4,7-dioxododecyl methyl sulfate?
The canonical SMILES for 4,7-dioxododecyl methyl sulfate is CCCCCC(=O)CCC(=O)CCCOS(=O)(=O)OC.
What is the InChIKey of 4,7-dioxododecyl methyl sulfate?
The InChIKey is BTGTVINZKBVWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6S/c1-3-4-5-7-12(14)9-10-13(15)8-6-11-19-20(16,17)18-2/h3-11H2,1-2H3.
What are the key properties of 4,7-dioxododecyl methyl sulfate?
4,7-dioxododecyl methyl sulfate has a molecular weight of 308.40 g/mol, XLogP of 2.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxododecyl methyl sulfate is sourced from PubChem (CID 163545261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).