6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one

C19H22O3S — CID 5006205

IUPAC6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
SMILESCc1ccc(S(=O)(=O)CCCCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22O3S/c1-16-11-13-18(14-12-16)23(21,22)15-7-3-6-10-19(20)17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3
InChIKeyYEUUNRBSAIFVIW-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.21
Rot. Bonds8

About 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one

6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one (PubChem CID 5006205) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
PubChem CID5006205
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
SMILESCc1ccc(S(=O)(=O)CCCCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22O3S/c1-16-11-13-18(14-12-16)23(21,22)15-7-3-6-10-19(20)17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3
InChIKeyYEUUNRBSAIFVIW-UHFFFAOYSA-N
XLogP4.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
1,15-diphenylpentadecane-1,15-dione
CID 159981687
7-(benzenesulfonyl)heptanoic acid
CID 70396928
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
2-methyl-1-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]propan-1-one
CID 176584326
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
5-oxo-5-(4-propylsulfonylphenyl)pentanoic acid
CID 82550629

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one (CID 5006205) is 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one is Cc1ccc(S(=O)(=O)CCCCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one?
The InChIKey is YEUUNRBSAIFVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-16-11-13-18(14-12-16)23(21,22)15-7-3-6-10-19(20)17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one?
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one has a molecular weight of 330.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one is sourced from PubChem (CID 5006205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).