4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one

C11H22O5S — CID 170450749

IUPAC4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one
SMILESCC(=O)CCOCCCS(=O)(=O)COC(C)C
InChIInChI=1S/C11H22O5S/c1-10(2)16-9-17(13,14)8-4-6-15-7-5-11(3)12/h10H,4-9H2,1-3H3
InChIKeyKLNOVFRPDQMCHJ-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.17
Rot. Bonds10

About 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one

4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one (PubChem CID 170450749) has the molecular formula C11H22O5S and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one.

Molecular Properties

Compound Name4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one
PubChem CID170450749
Molecular FormulaC11H22O5S
Molecular Weight266.36 g/mol
Exact Mass266.12
IUPAC Name4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one
SMILESCC(=O)CCOCCCS(=O)(=O)COC(C)C
InChIInChI=1S/C11H22O5S/c1-10(2)16-9-17(13,14)8-4-6-15-7-5-11(3)12/h10H,4-9H2,1-3H3
InChIKeyKLNOVFRPDQMCHJ-UHFFFAOYSA-N
XLogP1.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Propoxyethylsulfonyl)propan-2-one
CID 20260845
4-[2-(2-Methylsulfanylethylsulfonyl)ethoxy]butan-2-one
CID 90450892
4-[3-(3-Methylbutylsulfonyl)propoxy]butan-2-one
CID 174157275
1-Methoxy-5-methylsulfonylpentan-3-one
CID 62620453
4-Methylsulfonyl-1-propoxybutan-2-one
CID 62621762
1-Methoxy-6-methylsulfonylhexan-3-one
CID 63192438
4-Ethoxy-1-methylsulfonylpentan-3-one
CID 64540465
1-(3-Methoxypropylsulfonyl)butan-2-one
CID 64635264
Ethyl 4-(2-ethoxy-2-oxoethyl)sulfonyl-3-oxobutanoate
CID 64636538
Ethyl 4-(3-methoxypropylsulfonyl)-3-oxobutanoate
CID 64636766
4-(3-Methoxypropylsulfonyl)butan-2-one
CID 64636767
Ethyl 4-(3-methoxy-3-oxopropyl)sulfonyl-3-oxobutanoate
CID 64636908

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one?
The IUPAC name of 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one (CID 170450749) is 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one.
What is the SMILES notation for 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one?
The canonical SMILES for 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one is CC(=O)CCOCCCS(=O)(=O)COC(C)C.
What is the InChIKey of 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one?
The InChIKey is KLNOVFRPDQMCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5S/c1-10(2)16-9-17(13,14)8-4-6-15-7-5-11(3)12/h10H,4-9H2,1-3H3.
What are the key properties of 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one?
4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one has a molecular weight of 266.36 g/mol, XLogP of 1.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propan-2-yloxymethylsulfonyl)propoxy]butan-2-one is sourced from PubChem (CID 170450749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).