2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone

C19H22O4S — CID 155532459

IUPAC2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
SMILESCOc1cc(C(C)C)c(C(=O)CS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H22O4S/c1-13(2)16-11-19(23-4)14(3)10-17(16)18(20)12-24(21,22)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
InChIKeyIASRHJHATPDLTN-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.78
Rot. Bonds6

About 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone

2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone (PubChem CID 155532459) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
PubChem CID155532459
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
SMILESCOc1cc(C(C)C)c(C(=O)CS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H22O4S/c1-13(2)16-11-19(23-4)14(3)10-17(16)18(20)12-24(21,22)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3
InChIKeyIASRHJHATPDLTN-UHFFFAOYSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone (CID 155532459) is 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone is COc1cc(C(C)C)c(C(=O)CS(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The InChIKey is IASRHJHATPDLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-13(2)16-11-19(23-4)14(3)10-17(16)18(20)12-24(21,22)15-8-6-5-7-9-15/h5-11,13H,12H2,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone has a molecular weight of 346.45 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 155532459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).