6-(4-methylsulfonylphenoxy)hexan-3-one

C13H18O4S — CID 106801965

IUPAC6-(4-methylsulfonylphenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-3-11(14)5-4-10-17-12-6-8-13(9-7-12)18(2,15)16/h6-9H,3-5,10H2,1-2H3
InChIKeyYVDQABCPGWPFBD-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.23
Rot. Bonds7

About 6-(4-methylsulfonylphenoxy)hexan-3-one

6-(4-methylsulfonylphenoxy)hexan-3-one (PubChem CID 106801965) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenoxy)hexan-3-one.

Molecular Properties

Compound Name6-(4-methylsulfonylphenoxy)hexan-3-one
PubChem CID106801965
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name6-(4-methylsulfonylphenoxy)hexan-3-one
SMILESCCC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H18O4S/c1-3-11(14)5-4-10-17-12-6-8-13(9-7-12)18(2,15)16/h6-9H,3-5,10H2,1-2H3
InChIKeyYVDQABCPGWPFBD-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.23
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

N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
6-(4-methylsulfonylphenyl)sulfonylhexan-3-one
CID 106808579
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 95149631
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849
2-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]acetic acid
CID 119134958
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenoxy)hexan-3-one?
The IUPAC name of 6-(4-methylsulfonylphenoxy)hexan-3-one (CID 106801965) is 6-(4-methylsulfonylphenoxy)hexan-3-one.
What is the SMILES notation for 6-(4-methylsulfonylphenoxy)hexan-3-one?
The canonical SMILES for 6-(4-methylsulfonylphenoxy)hexan-3-one is CCC(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-(4-methylsulfonylphenoxy)hexan-3-one?
The InChIKey is YVDQABCPGWPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-11(14)5-4-10-17-12-6-8-13(9-7-12)18(2,15)16/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 6-(4-methylsulfonylphenoxy)hexan-3-one?
6-(4-methylsulfonylphenoxy)hexan-3-one has a molecular weight of 270.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenoxy)hexan-3-one is sourced from PubChem (CID 106801965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).