6-oxoheptan-3-yloxymethanesulfonic acid

C8H16O5S — CID 88733130

IUPAC6-oxoheptan-3-yloxymethanesulfonic acid
SMILESCCC(CCC(C)=O)OCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-3-8(5-4-7(2)9)13-6-14(10,11)12/h8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyJTOVYTVDITXIBT-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.00
Rot. Bonds7

About 6-oxoheptan-3-yloxymethanesulfonic acid

6-oxoheptan-3-yloxymethanesulfonic acid (PubChem CID 88733130) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 6-oxoheptan-3-yloxymethanesulfonic acid.

Molecular Properties

Compound Name6-oxoheptan-3-yloxymethanesulfonic acid
PubChem CID88733130
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name6-oxoheptan-3-yloxymethanesulfonic acid
SMILESCCC(CCC(C)=O)OCS(=O)(=O)O
InChIInChI=1S/C8H16O5S/c1-3-8(5-4-7(2)9)13-6-14(10,11)12/h8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyJTOVYTVDITXIBT-UHFFFAOYSA-N
XLogP1.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxoheptan-3-yloxymethanesulfonic acid?
The IUPAC name of 6-oxoheptan-3-yloxymethanesulfonic acid (CID 88733130) is 6-oxoheptan-3-yloxymethanesulfonic acid.
What is the SMILES notation for 6-oxoheptan-3-yloxymethanesulfonic acid?
The canonical SMILES for 6-oxoheptan-3-yloxymethanesulfonic acid is CCC(CCC(C)=O)OCS(=O)(=O)O.
What is the InChIKey of 6-oxoheptan-3-yloxymethanesulfonic acid?
The InChIKey is JTOVYTVDITXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-3-8(5-4-7(2)9)13-6-14(10,11)12/h8H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 6-oxoheptan-3-yloxymethanesulfonic acid?
6-oxoheptan-3-yloxymethanesulfonic acid has a molecular weight of 224.28 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxoheptan-3-yloxymethanesulfonic acid is sourced from PubChem (CID 88733130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).