1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone

C19H22O3S — CID 851319

IUPAC1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H22O3S/c1-14-5-11-17(12-6-14)23(21,22)13-18(20)15-7-9-16(10-8-15)19(2,3)4/h5-12H,13H2,1-4H3
InChIKeyUDXUPPXSVWQVKV-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone

1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone (PubChem CID 851319) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone
PubChem CID851319
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H22O3S/c1-14-5-11-17(12-6-14)23(21,22)13-18(20)15-7-9-16(10-8-15)19(2,3)4/h5-12H,13H2,1-4H3
InChIKeyUDXUPPXSVWQVKV-UHFFFAOYSA-N
XLogP3.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone (CID 851319) is 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is UDXUPPXSVWQVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-14-5-11-17(12-6-14)23(21,22)13-18(20)15-7-9-16(10-8-15)19(2,3)4/h5-12H,13H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone?
1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 330.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 851319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).