1-methoxy-7-methylsulfonylheptan-4-one

C9H18O4S — CID 65094501

IUPAC1-methoxy-7-methylsulfonylheptan-4-one
SMILESCOCCCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-13-7-3-5-9(10)6-4-8-14(2,11)12/h3-8H2,1-2H3
InChIKeyRHPCLLVGLVUDRH-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds8

About 1-methoxy-7-methylsulfonylheptan-4-one

1-methoxy-7-methylsulfonylheptan-4-one (PubChem CID 65094501) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-methoxy-7-methylsulfonylheptan-4-one.

Molecular Properties

Compound Name1-methoxy-7-methylsulfonylheptan-4-one
PubChem CID65094501
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name1-methoxy-7-methylsulfonylheptan-4-one
SMILESCOCCCC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C9H18O4S/c1-13-7-3-5-9(10)6-4-8-14(2,11)12/h3-8H2,1-2H3
InChIKeyRHPCLLVGLVUDRH-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methoxy-7-methylsulfonylheptan-4-one 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 1-methoxy-7-methylsulfonylheptan-4-one?
The IUPAC name of 1-methoxy-7-methylsulfonylheptan-4-one (CID 65094501) is 1-methoxy-7-methylsulfonylheptan-4-one.
What is the SMILES notation for 1-methoxy-7-methylsulfonylheptan-4-one?
The canonical SMILES for 1-methoxy-7-methylsulfonylheptan-4-one is COCCCC(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-methoxy-7-methylsulfonylheptan-4-one?
The InChIKey is RHPCLLVGLVUDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-13-7-3-5-9(10)6-4-8-14(2,11)12/h3-8H2,1-2H3.
What are the key properties of 1-methoxy-7-methylsulfonylheptan-4-one?
1-methoxy-7-methylsulfonylheptan-4-one has a molecular weight of 222.31 g/mol, XLogP of 0.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-7-methylsulfonylheptan-4-one is sourced from PubChem (CID 65094501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).