[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate

C24H24O4S — CID 12805123

IUPAC[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2cccc(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C24H24O4S/c1-18-12-14-22(15-13-18)29(26,27)28-17-24(2,3)21-11-7-10-20(16-21)23(25)19-8-5-4-6-9-19/h4-16H,17H2,1-3H3
InChIKeyDAMRZYWJNNFTKX-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.91
Rot. Bonds7

About [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate

[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate (PubChem CID 12805123) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
PubChem CID12805123
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Name[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2cccc(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C24H24O4S/c1-18-12-14-22(15-13-18)29(26,27)28-17-24(2,3)21-11-7-10-20(16-21)23(25)19-8-5-4-6-9-19/h4-16H,17H2,1-3H3
InChIKeyDAMRZYWJNNFTKX-UHFFFAOYSA-N
XLogP4.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
methyl 2-(3-benzoylphenyl)-2-methylpropanoate
CID 54260282
(2-methyl-2-phenylpropyl) 3-methylbenzoate
CID 175010549
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224
3-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]oxy-2-hydroxy-1,2-diphenylpropan-1-one
CID 144910591
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate (CID 12805123) is [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)c2cccc(C(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate?
The InChIKey is DAMRZYWJNNFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-18-12-14-22(15-13-18)29(26,27)28-17-24(2,3)21-11-7-10-20(16-21)23(25)19-8-5-4-6-9-19/h4-16H,17H2,1-3H3.
What are the key properties of [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate?
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate has a molecular weight of 408.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12805123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).