methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate

C13H18O5S — CID 86669087

IUPACmethyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
SMILESCCC[C@@H](OS(C)(=O)=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O5S/c1-4-5-12(18-19(3,15)16)10-6-8-11(9-7-10)13(14)17-2/h6-9,12H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyUWVKUVKBSOFAPC-GFCCVEGCSA-N
MW286.35 g/mol
LogP2.29
Rot. Bonds6

About methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate

methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate (PubChem CID 86669087) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
PubChem CID86669087
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namemethyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
SMILESCCC[C@@H](OS(C)(=O)=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O5S/c1-4-5-12(18-19(3,15)16)10-6-8-11(9-7-10)13(14)17-2/h6-9,12H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyUWVKUVKBSOFAPC-GFCCVEGCSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.29
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

methyl 4-(3-methylsulfonyl-1-methylsulfonyloxypropyl)benzoate
CID 141461802
methyl 4-(3-cyano-1-methylsulfonyloxypropyl)benzoate
CID 141461850
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
CID 88905789
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
tert-butyl 4-(2-amino-1-methylsulfonyloxyethyl)benzoate
CID 154092638
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
1-[4-[(1S)-1-methoxybutyl]phenyl]ethanone
CID 124500308
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
CID 58560980
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
hexane;methyl 4-methylbenzoate
CID 143689226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate (CID 86669087) is methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate is CCC[C@@H](OS(C)(=O)=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate?
The InChIKey is UWVKUVKBSOFAPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-5-12(18-19(3,15)16)10-6-8-11(9-7-10)13(14)17-2/h6-9,12H,4-5H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate?
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate has a molecular weight of 286.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate is sourced from PubChem (CID 86669087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).