methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate

C12H16O5S — CID 10378536

IUPACmethyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKeyZPNXTLBKSJMKNG-SNVBAGLBSA-N
MW272.32 g/mol
LogP1.65
Rot. Bonds5

About methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate

methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 10378536) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID10378536
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-7,10H,8H2,1-3H3/t10-/m1/s1
InChIKeyZPNXTLBKSJMKNG-SNVBAGLBSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.65
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

4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
[(2R)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745312
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate (CID 10378536) is methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate is COC(=O)C[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is ZPNXTLBKSJMKNG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-7,10H,8H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate?
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 272.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 10378536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).