1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene

C21H20O2S — CID 11313696

IUPAC1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
SMILESCc1ccc(CC(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20O2S/c1-17-12-14-18(15-13-17)16-21(19-8-4-2-5-9-19)24(22,23)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3
InChIKeyLROBGKTUXICYJT-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.75
Rot. Bonds5

About 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene

1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene (PubChem CID 11313696) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
PubChem CID11313696
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Name1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
SMILESCc1ccc(CC(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H20O2S/c1-17-12-14-18(15-13-17)16-21(19-8-4-2-5-9-19)24(22,23)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3
InChIKeyLROBGKTUXICYJT-UHFFFAOYSA-N
XLogP4.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)sulfonyl-3-phenylpropanal
CID 12538999
N-[(2S)-2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzamide
CID 9184686
(2R)-2-(benzenesulfonyl)-2-phenylethanamine
CID 9161755
[3-(benzenesulfonyl)-3-phenylpropyl]benzene
CID 174743657
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
CID 86086800
(1S)-1,2-diphenylethanesulfonamide
CID 15655609
1-chloro-4-[3-(4-methylphenyl)-2-phenylpropyl]benzene
CID 91287342
1-[(benzyldisulfanyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 13397753
2-(4-methylphenyl)-1-(3-methylsulfonylphenyl)ethanamine
CID 115788166
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene?
The IUPAC name of 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene (CID 11313696) is 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene is Cc1ccc(CC(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene?
The InChIKey is LROBGKTUXICYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S/c1-17-12-14-18(15-13-17)16-21(19-8-4-2-5-9-19)24(22,23)20-10-6-3-7-11-20/h2-15,21H,16H2,1H3.
What are the key properties of 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene?
1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene has a molecular weight of 336.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene is sourced from PubChem (CID 11313696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).