6-ethylsulfonyl-1-propoxyhexan-3-one

C11H22O4S — CID 105103944

IUPAC6-ethylsulfonyl-1-propoxyhexan-3-one
SMILESCCCOCCC(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C11H22O4S/c1-3-8-15-9-7-11(12)6-5-10-16(13,14)4-2/h3-10H2,1-2H3
InChIKeyXDTLMWJHVQQGAL-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.59
Rot. Bonds10

About 6-ethylsulfonyl-1-propoxyhexan-3-one

6-ethylsulfonyl-1-propoxyhexan-3-one (PubChem CID 105103944) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 6-ethylsulfonyl-1-propoxyhexan-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-1-propoxyhexan-3-one
PubChem CID105103944
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name6-ethylsulfonyl-1-propoxyhexan-3-one
SMILESCCCOCCC(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C11H22O4S/c1-3-8-15-9-7-11(12)6-5-10-16(13,14)4-2/h3-10H2,1-2H3
InChIKeyXDTLMWJHVQQGAL-UHFFFAOYSA-N
XLogP1.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.59
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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Related Compounds

5-ethylsulfonyl-1-propoxypentan-2-one
CID 65097748
1-(2-methoxyethoxy)heptan-3-one
CID 102927335
1-propoxyhenicosan-4-one
CID 157232243
N,N-ditert-butyl-5-oxo-7-propoxyheptanamide
CID 161402532
6-ethylsulfonyl-1-propoxyhexan-3-ol
CID 105101770
6-propylsulfonylhexan-3-one
CID 106727029
1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]octan-3-one
CID 171850546
5-ethyl-1-propoxyheptan-3-one
CID 105125394
1-(2,2,2-trifluoroethoxy)nonan-3-one
CID 103146875
1-cycloheptyl-5-ethylsulfonylpentan-2-one
CID 114974504
1-[2-[2-[methyl-[2-[2-(3-oxooctoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]octan-3-one
CID 163930166
6-amino-1-ethylsulfonylheptan-4-one
CID 116555907

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-1-propoxyhexan-3-one?
The IUPAC name of 6-ethylsulfonyl-1-propoxyhexan-3-one (CID 105103944) is 6-ethylsulfonyl-1-propoxyhexan-3-one.
What is the SMILES notation for 6-ethylsulfonyl-1-propoxyhexan-3-one?
The canonical SMILES for 6-ethylsulfonyl-1-propoxyhexan-3-one is CCCOCCC(=O)CCCS(=O)(=O)CC.
What is the InChIKey of 6-ethylsulfonyl-1-propoxyhexan-3-one?
The InChIKey is XDTLMWJHVQQGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-3-8-15-9-7-11(12)6-5-10-16(13,14)4-2/h3-10H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-1-propoxyhexan-3-one?
6-ethylsulfonyl-1-propoxyhexan-3-one has a molecular weight of 250.36 g/mol, XLogP of 1.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-1-propoxyhexan-3-one is sourced from PubChem (CID 105103944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).