5-(3-methoxypropylsulfonyl)pentan-2-one

C9H18O4S — CID 64636964

IUPAC5-(3-methoxypropylsulfonyl)pentan-2-one
SMILESCOCCCS(=O)(=O)CCCC(C)=O
InChIInChI=1S/C9H18O4S/c1-9(10)5-3-7-14(11,12)8-4-6-13-2/h3-8H2,1-2H3
InChIKeyCVFHCKKXJWRKLV-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.81
Rot. Bonds8

About 5-(3-methoxypropylsulfonyl)pentan-2-one

5-(3-methoxypropylsulfonyl)pentan-2-one (PubChem CID 64636964) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfonyl)pentan-2-one.

Molecular Properties

Compound Name5-(3-methoxypropylsulfonyl)pentan-2-one
PubChem CID64636964
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name5-(3-methoxypropylsulfonyl)pentan-2-one
SMILESCOCCCS(=O)(=O)CCCC(C)=O
InChIInChI=1S/C9H18O4S/c1-9(10)5-3-7-14(11,12)8-4-6-13-2/h3-8H2,1-2H3
InChIKeyCVFHCKKXJWRKLV-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylsulfonyl)pentan-2-one?
The IUPAC name of 5-(3-methoxypropylsulfonyl)pentan-2-one (CID 64636964) is 5-(3-methoxypropylsulfonyl)pentan-2-one.
What is the SMILES notation for 5-(3-methoxypropylsulfonyl)pentan-2-one?
The canonical SMILES for 5-(3-methoxypropylsulfonyl)pentan-2-one is COCCCS(=O)(=O)CCCC(C)=O.
What is the InChIKey of 5-(3-methoxypropylsulfonyl)pentan-2-one?
The InChIKey is CVFHCKKXJWRKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(10)5-3-7-14(11,12)8-4-6-13-2/h3-8H2,1-2H3.
What are the key properties of 5-(3-methoxypropylsulfonyl)pentan-2-one?
5-(3-methoxypropylsulfonyl)pentan-2-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 5-(3-methoxypropylsulfonyl)pentan-2-one is sourced from PubChem (CID 64636964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).