5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid

C9H18O6S — CID 58070531

IUPAC5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid
SMILESCOCCCOCCCC(=O)CS(=O)(=O)O
InChIInChI=1S/C9H18O6S/c1-14-5-3-7-15-6-2-4-9(10)8-16(11,12)13/h2-8H2,1H3,(H,11,12,13)
InChIKeyGPBVPQYMBHULRQ-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.28
Rot. Bonds10

About 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid

5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid (PubChem CID 58070531) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid
PubChem CID58070531
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid
SMILESCOCCCOCCCC(=O)CS(=O)(=O)O
InChIInChI=1S/C9H18O6S/c1-14-5-3-7-15-6-2-4-9(10)8-16(11,12)13/h2-8H2,1H3,(H,11,12,13)
InChIKeyGPBVPQYMBHULRQ-UHFFFAOYSA-N
XLogP0.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid?
The IUPAC name of 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid (CID 58070531) is 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid.
What is the SMILES notation for 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid?
The canonical SMILES for 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid is COCCCOCCCC(=O)CS(=O)(=O)O.
What is the InChIKey of 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid?
The InChIKey is GPBVPQYMBHULRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6S/c1-14-5-3-7-15-6-2-4-9(10)8-16(11,12)13/h2-8H2,1H3,(H,11,12,13).
What are the key properties of 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid?
5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid has a molecular weight of 254.30 g/mol, XLogP of 0.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropoxy)-2-oxopentane-1-sulfonic acid is sourced from PubChem (CID 58070531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).