3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one

C22H28O3S — CID 121480280

IUPAC3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one
SMILESCC(=O)C(C)(CCCCCc1ccc(-c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28O3S/c1-18(23)22(2,26(3,24)25)17-9-5-6-10-19-13-15-21(16-14-19)20-11-7-4-8-12-20/h4,7-8,11-16H,5-6,9-10,17H2,1-3H3
InChIKeyAIWBBMZWORLHMD-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.85
Rot. Bonds9

About 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one

3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one (PubChem CID 121480280) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one.

Molecular Properties

Compound Name3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one
PubChem CID121480280
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one
SMILESCC(=O)C(C)(CCCCCc1ccc(-c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28O3S/c1-18(23)22(2,26(3,24)25)17-9-5-6-10-19-13-15-21(16-14-19)20-11-7-4-8-12-20/h4,7-8,11-16H,5-6,9-10,17H2,1-3H3
InChIKeyAIWBBMZWORLHMD-UHFFFAOYSA-N
XLogP4.85
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.85
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

3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
CID 122450310
7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
1-pentadecyl-4-phenylbenzene
CID 57166115
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
(2R)-2-methyl-2-methylsulfonyl-6-(4-phenylpyrazol-1-yl)hexanoic acid
CID 175283296
4-(4-phenylphenyl)butan-1-ol
CID 11970468
27,27-dimethyloctacosylbenzene
CID 140589361
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
CID 11796239
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one?
The IUPAC name of 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one (CID 121480280) is 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one.
What is the SMILES notation for 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one?
The canonical SMILES for 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one is CC(=O)C(C)(CCCCCc1ccc(-c2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one?
The InChIKey is AIWBBMZWORLHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-18(23)22(2,26(3,24)25)17-9-5-6-10-19-13-15-21(16-14-19)20-11-7-4-8-12-20/h4,7-8,11-16H,5-6,9-10,17H2,1-3H3.
What are the key properties of 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one?
3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one has a molecular weight of 372.53 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one is sourced from PubChem (CID 121480280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).