[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate

C27H26O7S — CID 11799379

IUPAC[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(COC(=O)c3ccccc3)C[C@@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26O7S/c1-20-12-14-24(15-13-20)35(30,31)34-19-27(18-33-26(29)22-10-6-3-7-11-22)16-23(27)17-32-25(28)21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3/t23-,27+/m1/s1
InChIKeyKMZBHFPNYUIRBS-KCWPFWIISA-N
MW494.57 g/mol
LogP4.42
Rot. Bonds10

About [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate

[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate (PubChem CID 11799379) has the molecular formula C27H26O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
PubChem CID11799379
Molecular FormulaC27H26O7S
Molecular Weight494.57 g/mol
Exact Mass494.14
IUPAC Name[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(COC(=O)c3ccccc3)C[C@@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H26O7S/c1-20-12-14-24(15-13-20)35(30,31)34-19-27(18-33-26(29)22-10-6-3-7-11-22)16-23(27)17-32-25(28)21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3/t23-,27+/m1/s1
InChIKeyKMZBHFPNYUIRBS-KCWPFWIISA-N
XLogP4.42
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.42
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

[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate
CID 88693263
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 141184462
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
3-[[1-benzyl-4-(hydroxymethyl)-4-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 174766008
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 66553997

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate?
The IUPAC name of [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate (CID 11799379) is [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate.
What is the SMILES notation for [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate?
The canonical SMILES for [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate is Cc1ccc(S(=O)(=O)OC[C@@]2(COC(=O)c3ccccc3)C[C@@H]2COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate?
The InChIKey is KMZBHFPNYUIRBS-KCWPFWIISA-N. The full InChI is InChI=1S/C27H26O7S/c1-20-12-14-24(15-13-20)35(30,31)34-19-27(18-33-26(29)22-10-6-3-7-11-22)16-23(27)17-32-25(28)21-8-4-2-5-9-21/h2-15,23H,16-19H2,1H3/t23-,27+/m1/s1.
What are the key properties of [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate?
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate has a molecular weight of 494.57 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate is sourced from PubChem (CID 11799379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).