6-(2-methylphenyl)sulfonylhexan-2-one

C13H18O3S — CID 64638073

IUPAC6-(2-methylphenyl)sulfonylhexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccccc1C
InChIInChI=1S/C13H18O3S/c1-11-7-3-4-9-13(11)17(15,16)10-6-5-8-12(2)14/h3-4,7,9H,5-6,8,10H2,1-2H3
InChIKeyKJJUBGQMOKWDLX-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.53
Rot. Bonds6

About 6-(2-methylphenyl)sulfonylhexan-2-one

6-(2-methylphenyl)sulfonylhexan-2-one (PubChem CID 64638073) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-(2-methylphenyl)sulfonylhexan-2-one.

Molecular Properties

Compound Name6-(2-methylphenyl)sulfonylhexan-2-one
PubChem CID64638073
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name6-(2-methylphenyl)sulfonylhexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccccc1C
InChIInChI=1S/C13H18O3S/c1-11-7-3-4-9-13(11)17(15,16)10-6-5-8-12(2)14/h3-4,7,9H,5-6,8,10H2,1-2H3
InChIKeyKJJUBGQMOKWDLX-UHFFFAOYSA-N
XLogP2.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.53
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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Related Compounds

5-(2-bromophenyl)sulfonylpentan-2-one
CID 64641819
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6-(3,4-dimethylphenyl)sulfonylhexan-2-one
CID 64642717
6-naphthalen-2-ylsulfonylhexan-2-one
CID 64642402
4-(2-bromophenyl)sulfonylbutan-2-one
CID 64641636
1-(4-fluorophenyl)-3-(2-methylphenyl)sulfonylpropan-1-one
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CID 47361891
N-hydroxy-8-(5-methylnaphthalen-1-yl)sulfonyloctanamide
CID 59620667
2-(2-methylphenyl)sulfonylethyl hydrogen sulfite
CID 143598244
2-(2-methylphenyl)sulfonyl-1-phenylethanone
CID 53400632
acetic acid;2-methylbenzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)sulfonylhexan-2-one?
The IUPAC name of 6-(2-methylphenyl)sulfonylhexan-2-one (CID 64638073) is 6-(2-methylphenyl)sulfonylhexan-2-one.
What is the SMILES notation for 6-(2-methylphenyl)sulfonylhexan-2-one?
The canonical SMILES for 6-(2-methylphenyl)sulfonylhexan-2-one is CC(=O)CCCCS(=O)(=O)c1ccccc1C.
What is the InChIKey of 6-(2-methylphenyl)sulfonylhexan-2-one?
The InChIKey is KJJUBGQMOKWDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11-7-3-4-9-13(11)17(15,16)10-6-5-8-12(2)14/h3-4,7,9H,5-6,8,10H2,1-2H3.
What are the key properties of 6-(2-methylphenyl)sulfonylhexan-2-one?
6-(2-methylphenyl)sulfonylhexan-2-one has a molecular weight of 254.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)sulfonylhexan-2-one is sourced from PubChem (CID 64638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).