6-(3,4-dimethylphenyl)sulfonylhexan-2-one

C14H20O3S — CID 64642717

IUPAC6-(3,4-dimethylphenyl)sulfonylhexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O3S/c1-11-7-8-14(10-12(11)2)18(16,17)9-5-4-6-13(3)15/h7-8,10H,4-6,9H2,1-3H3
InChIKeyFLTQMCLVEMHWRN-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.84
Rot. Bonds6

About 6-(3,4-dimethylphenyl)sulfonylhexan-2-one

6-(3,4-dimethylphenyl)sulfonylhexan-2-one (PubChem CID 64642717) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)sulfonylhexan-2-one
PubChem CID64642717
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name6-(3,4-dimethylphenyl)sulfonylhexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H20O3S/c1-11-7-8-14(10-12(11)2)18(16,17)9-5-4-6-13(3)15/h7-8,10H,4-6,9H2,1-3H3
InChIKeyFLTQMCLVEMHWRN-UHFFFAOYSA-N
XLogP2.84
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(3,4-dimethylphenyl)sulfonylhexan-2-one?
The IUPAC name of 6-(3,4-dimethylphenyl)sulfonylhexan-2-one (CID 64642717) is 6-(3,4-dimethylphenyl)sulfonylhexan-2-one.
What is the SMILES notation for 6-(3,4-dimethylphenyl)sulfonylhexan-2-one?
The canonical SMILES for 6-(3,4-dimethylphenyl)sulfonylhexan-2-one is CC(=O)CCCCS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 6-(3,4-dimethylphenyl)sulfonylhexan-2-one?
The InChIKey is FLTQMCLVEMHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11-7-8-14(10-12(11)2)18(16,17)9-5-4-6-13(3)15/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)sulfonylhexan-2-one?
6-(3,4-dimethylphenyl)sulfonylhexan-2-one has a molecular weight of 268.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)sulfonylhexan-2-one is sourced from PubChem (CID 64642717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).