[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate

C30H28O7S2 — CID 102295014

IUPAC[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H28O7S2/c1-21-9-15-25(16-10-21)29(36-38(32,33)26-17-11-22(2)12-18-26)30(28(31)24-7-5-4-6-8-24)37-39(34,35)27-19-13-23(3)14-20-27/h4-20,29-30H,1-3H3
InChIKeyNMKXGFORUDSXFK-UHFFFAOYSA-N
MW564.68 g/mol
LogP5.72
Rot. Bonds10

About [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate

[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 102295014) has the molecular formula C30H28O7S2 and a molecular weight of 564.68 g/mol. Its IUPAC name is [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID102295014
Molecular FormulaC30H28O7S2
Molecular Weight564.68 g/mol
Exact Mass564.13
IUPAC Name[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H28O7S2/c1-21-9-15-25(16-10-21)29(36-38(32,33)26-17-11-22(2)12-18-26)30(28(31)24-7-5-4-6-8-24)37-39(34,35)27-19-13-23(3)14-20-27/h4-20,29-30H,1-3H3
InChIKeyNMKXGFORUDSXFK-UHFFFAOYSA-N
XLogP5.72
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
CID 135071472
[(2R)-1-oxo-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102314979
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 12002946
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
CID 87701152
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87667371
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate (CID 102295014) is [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(C(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is NMKXGFORUDSXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O7S2/c1-21-9-15-25(16-10-21)29(36-38(32,33)26-17-11-22(2)12-18-26)30(28(31)24-7-5-4-6-8-24)37-39(34,35)27-19-13-23(3)14-20-27/h4-20,29-30H,1-3H3.
What are the key properties of [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate?
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 564.68 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102295014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).