2,7-dioxooctyl methyl sulfate

C9H16O6S — CID 158317602

IUPAC2,7-dioxooctyl methyl sulfate
SMILESCOS(=O)(=O)OCC(=O)CCCCC(C)=O
InChIInChI=1S/C9H16O6S/c1-8(10)5-3-4-6-9(11)7-15-16(12,13)14-2/h3-7H2,1-2H3
InChIKeyXHHJFEYLELCRHH-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.61
Rot. Bonds9

About 2,7-dioxooctyl methyl sulfate

2,7-dioxooctyl methyl sulfate (PubChem CID 158317602) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2,7-dioxooctyl methyl sulfate.

Molecular Properties

Compound Name2,7-dioxooctyl methyl sulfate
PubChem CID158317602
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name2,7-dioxooctyl methyl sulfate
SMILESCOS(=O)(=O)OCC(=O)CCCCC(C)=O
InChIInChI=1S/C9H16O6S/c1-8(10)5-3-4-6-9(11)7-15-16(12,13)14-2/h3-7H2,1-2H3
InChIKeyXHHJFEYLELCRHH-UHFFFAOYSA-N
XLogP0.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.61
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

4,7-dioxododecyl methyl sulfate
CID 163545261
3-hydroxypropyl methyl sulfate
CID 54367099
dimethyl sulfate;propan-2-one
CID 23134895
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
1-hydroxyoctane-2,7-dione
CID 19604643
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
19-oxoicosyl hydrogen sulfate
CID 88640625
2-oxotridecyl hydrogen sulfate
CID 87105845
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
butanedioic acid;dimethyl sulfate
CID 159716161

Frequently Asked Questions

What is the IUPAC name of 2,7-dioxooctyl methyl sulfate?
The IUPAC name of 2,7-dioxooctyl methyl sulfate (CID 158317602) is 2,7-dioxooctyl methyl sulfate.
What is the SMILES notation for 2,7-dioxooctyl methyl sulfate?
The canonical SMILES for 2,7-dioxooctyl methyl sulfate is COS(=O)(=O)OCC(=O)CCCCC(C)=O.
What is the InChIKey of 2,7-dioxooctyl methyl sulfate?
The InChIKey is XHHJFEYLELCRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-8(10)5-3-4-6-9(11)7-15-16(12,13)14-2/h3-7H2,1-2H3.
What are the key properties of 2,7-dioxooctyl methyl sulfate?
2,7-dioxooctyl methyl sulfate has a molecular weight of 252.29 g/mol, XLogP of 0.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dioxooctyl methyl sulfate is sourced from PubChem (CID 158317602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).