[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate

C20H22O5S — CID 139633323

IUPAC[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O5S/c1-15-10-12-18(13-11-15)26(22,23)25-19-9-5-8-17(19)14-24-20(21)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19H,5,8-9,14H2,1H3/t17-,19-/m1/s1
InChIKeyIXCYCEANEINTCF-IEBWSBKVSA-N
MW374.46 g/mol
LogP3.73
Rot. Bonds6

About [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate

[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate (PubChem CID 139633323) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
PubChem CID139633323
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22O5S/c1-15-10-12-18(13-11-15)26(22,23)25-19-9-5-8-17(19)14-24-20(21)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19H,5,8-9,14H2,1H3/t17-,19-/m1/s1
InChIKeyIXCYCEANEINTCF-IEBWSBKVSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(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
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 141184462
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
[(3S,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate?
The IUPAC name of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate (CID 139633323) is [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate.
What is the SMILES notation for [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate?
The canonical SMILES for [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate is Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@@H]2COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate?
The InChIKey is IXCYCEANEINTCF-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H22O5S/c1-15-10-12-18(13-11-15)26(22,23)25-19-9-5-8-17(19)14-24-20(21)16-6-3-2-4-7-16/h2-4,6-7,10-13,17,19H,5,8-9,14H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate?
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate has a molecular weight of 374.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate is sourced from PubChem (CID 139633323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).