2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone

C18H20O3S — CID 851314

IUPAC2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-18(2,3)15-11-9-14(10-12-15)17(19)13-22(20,21)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyPFVSMUOUMZNZTJ-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.64
Rot. Bonds4

About 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone

2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone (PubChem CID 851314) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone
PubChem CID851314
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-18(2,3)15-11-9-14(10-12-15)17(19)13-22(20,21)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyPFVSMUOUMZNZTJ-UHFFFAOYSA-N
XLogP3.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone (CID 851314) is 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone?
The InChIKey is PFVSMUOUMZNZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-18(2,3)15-11-9-14(10-12-15)17(19)13-22(20,21)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone?
2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone has a molecular weight of 316.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 851314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).