(8-methoxy-3,6-dioxooctyl) methanesulfonate

C10H18O6S — CID 87785551

IUPAC(8-methoxy-3,6-dioxooctyl) methanesulfonate
SMILESCOCCC(=O)CCC(=O)CCOS(C)(=O)=O
InChIInChI=1S/C10H18O6S/c1-15-7-5-9(11)3-4-10(12)6-8-16-17(2,13)14/h3-8H2,1-2H3
InChIKeyBSEAZLQDLMKAIR-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.31
Rot. Bonds10

About (8-methoxy-3,6-dioxooctyl) methanesulfonate

(8-methoxy-3,6-dioxooctyl) methanesulfonate (PubChem CID 87785551) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is (8-methoxy-3,6-dioxooctyl) methanesulfonate.

Molecular Properties

Compound Name(8-methoxy-3,6-dioxooctyl) methanesulfonate
PubChem CID87785551
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name(8-methoxy-3,6-dioxooctyl) methanesulfonate
SMILESCOCCC(=O)CCC(=O)CCOS(C)(=O)=O
InChIInChI=1S/C10H18O6S/c1-15-7-5-9(11)3-4-10(12)6-8-16-17(2,13)14/h3-8H2,1-2H3
InChIKeyBSEAZLQDLMKAIR-UHFFFAOYSA-N
XLogP0.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methoxy-3,6-dioxooctyl) methanesulfonate?
The IUPAC name of (8-methoxy-3,6-dioxooctyl) methanesulfonate (CID 87785551) is (8-methoxy-3,6-dioxooctyl) methanesulfonate.
What is the SMILES notation for (8-methoxy-3,6-dioxooctyl) methanesulfonate?
The canonical SMILES for (8-methoxy-3,6-dioxooctyl) methanesulfonate is COCCC(=O)CCC(=O)CCOS(C)(=O)=O.
What is the InChIKey of (8-methoxy-3,6-dioxooctyl) methanesulfonate?
The InChIKey is BSEAZLQDLMKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-15-7-5-9(11)3-4-10(12)6-8-16-17(2,13)14/h3-8H2,1-2H3.
What are the key properties of (8-methoxy-3,6-dioxooctyl) methanesulfonate?
(8-methoxy-3,6-dioxooctyl) methanesulfonate has a molecular weight of 266.31 g/mol, XLogP of 0.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-3,6-dioxooctyl) methanesulfonate is sourced from PubChem (CID 87785551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).