[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'}

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Related Compounds

[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 141184462
ethyl benzoate;toluene
CID 23150750
[6-(benzenesulfonyloxy)-3-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 66555721
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
methyl 4-[2-[(4-methoxycarbonylphenyl)-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]ethyl-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]benzoate
CID 88626451
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323

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).