[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate

C31H30O7S2 — CID 135071472

IUPAC[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)C(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H30O7S2/c1-21-5-13-25(14-6-21)29(32)31(38-40(35,36)28-19-11-24(4)12-20-28)30(26-15-7-22(2)8-16-26)37-39(33,34)27-17-9-23(3)10-18-27/h5-20,30-31H,1-4H3
InChIKeyMRGFOCPOPHVDEM-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.02
Rot. Bonds10

About [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate

[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate (PubChem CID 135071472) has the molecular formula C31H30O7S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
PubChem CID135071472
Molecular FormulaC31H30O7S2
Molecular Weight578.71 g/mol
Exact Mass578.14
IUPAC Name[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(C(=O)C(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H30O7S2/c1-21-5-13-25(14-6-21)29(32)31(38-40(35,36)28-19-11-24(4)12-20-28)30(26-15-7-22(2)8-16-26)37-39(33,34)27-17-9-23(3)10-18-27/h5-20,30-31H,1-4H3
InChIKeyMRGFOCPOPHVDEM-UHFFFAOYSA-N
XLogP6.02
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
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
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 12002946
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate?
The IUPAC name of [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate (CID 135071472) is [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate is Cc1ccc(C(=O)C(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate?
The InChIKey is MRGFOCPOPHVDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O7S2/c1-21-5-13-25(14-6-21)29(32)31(38-40(35,36)28-19-11-24(4)12-20-28)30(26-15-7-22(2)8-16-26)37-39(33,34)27-17-9-23(3)10-18-27/h5-20,30-31H,1-4H3.
What are the key properties of [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate?
[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate has a molecular weight of 578.71 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135071472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).