[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate

C18H20O4S2 — CID 58205278

IUPAC[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCSc1ccc(C(=O)C(C)(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S2/c1-13-5-11-16(12-6-13)24(20,21)22-18(2,3)17(19)14-7-9-15(23-4)10-8-14/h5-12H,1-4H3
InChIKeyMRKAJOQLISLYRI-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.08
Rot. Bonds6

About [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate

[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 58205278) has the molecular formula C18H20O4S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
PubChem CID58205278
Molecular FormulaC18H20O4S2
Molecular Weight364.49 g/mol
Exact Mass364.08
IUPAC Name[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCSc1ccc(C(=O)C(C)(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O4S2/c1-13-5-11-16(12-6-13)24(20,21)22-18(2,3)17(19)14-7-9-15(23-4)10-8-14/h5-12H,1-4H3
InChIKeyMRKAJOQLISLYRI-UHFFFAOYSA-N
XLogP4.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 54425138
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859
potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87667371
2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
CID 19049409
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylsulfanylbenzamide
CID 78791501
1-[4-[4-(4-hydroxybenzoyl)phenyl]sulfanylphenyl]-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 58203170
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
(4-methylbenzoyl)sulfonyl 4-methylbenzenesulfonate
CID 87914753
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(2,4,6-trimethylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 139926016
2-methyl-2-(4-methylphenyl)sulfonyl-1-[4-[4-(4-sulfanylbenzoyl)phenyl]sulfanylphenyl]propan-1-one
CID 58203140

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate (CID 58205278) is [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate is CSc1ccc(C(=O)C(C)(C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is MRKAJOQLISLYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S2/c1-13-5-11-16(12-6-13)24(20,21)22-18(2,3)17(19)14-7-9-15(23-4)10-8-14/h5-12H,1-4H3.
What are the key properties of [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
[2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 364.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-methylsulfanylphenyl)-1-oxopropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58205278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).