[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate

C27H26O7S — CID 88693263

IUPAC[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC2(C)CC2(COC(=O)c2ccccc2)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26O7S/c1-20-13-15-23(16-14-20)35(30,31)34-26(2)17-27(26,18-32-24(28)21-9-5-3-6-10-21)19-33-25(29)22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3
InChIKeyRZVYMTKNLPQPEJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.56
Rot. Bonds9

About [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate

[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate (PubChem CID 88693263) has the molecular formula C27H26O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate
PubChem CID88693263
Molecular FormulaC27H26O7S
Molecular Weight494.57 g/mol
Exact Mass494.14
IUPAC Name[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC2(C)CC2(COC(=O)c2ccccc2)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26O7S/c1-20-13-15-23(16-14-20)35(30,31)34-26(2)17-27(26,18-32-24(28)21-9-5-3-6-10-21)19-33-25(29)22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3
InChIKeyRZVYMTKNLPQPEJ-UHFFFAOYSA-N
XLogP4.56
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate?
The IUPAC name of [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate (CID 88693263) is [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate.
What is the SMILES notation for [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate?
The canonical SMILES for [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate is Cc1ccc(S(=O)(=O)OC2(C)CC2(COC(=O)c2ccccc2)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate?
The InChIKey is RZVYMTKNLPQPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O7S/c1-20-13-15-23(16-14-20)35(30,31)34-26(2)17-27(26,18-32-24(28)21-9-5-3-6-10-21)19-33-25(29)22-11-7-4-8-12-22/h3-16H,17-19H2,1-2H3.
What are the key properties of [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate?
[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate has a molecular weight of 494.57 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate is sourced from PubChem (CID 88693263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).