2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C22H28O3S — CID 58144991

IUPAC2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O3S/c1-16(2)26(24,25)15-18-6-10-19(11-7-18)21(23)14-17-8-12-20(13-9-17)22(3,4)5/h6-13,16H,14-15H2,1-5H3
InChIKeySMAKDBMHLNGGIW-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.73
Rot. Bonds6

About 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58144991) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58144991
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O3S/c1-16(2)26(24,25)15-18-6-10-19(11-7-18)21(23)14-17-8-12-20(13-9-17)22(3,4)5/h6-13,16H,14-15H2,1-5H3
InChIKeySMAKDBMHLNGGIW-UHFFFAOYSA-N
XLogP4.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144813
2-cyclopropyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145595
N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]cyclohexanecarboxamide
CID 58145128
2-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145705
[4-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]phenyl] sulfamate
CID 10273860
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58143714
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145094
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
CID 58144720
2-cyclohexyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145691

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58144991) is 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is CC(C)S(=O)(=O)Cc1ccc(C(=O)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is SMAKDBMHLNGGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-16(2)26(24,25)15-18-6-10-19(11-7-18)21(23)14-17-8-12-20(13-9-17)22(3,4)5/h6-13,16H,14-15H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 372.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58144991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).