methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate

C13H18O6S — CID 87355874

IUPACmethyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
SMILESCCC(O)C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H18O6S/c1-4-11(14)12(13(15)18-3)19-20(16,17)10-7-5-9(2)6-8-10/h5-8,11-12,14H,4H2,1-3H3
InChIKeyFSRKRKUMYUZTAD-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.01
Rot. Bonds6

About methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate

methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 87355874) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID87355874
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Namemethyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate
SMILESCCC(O)C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H18O6S/c1-4-11(14)12(13(15)18-3)19-20(16,17)10-7-5-9(2)6-8-10/h5-8,11-12,14H,4H2,1-3H3
InChIKeyFSRKRKUMYUZTAD-UHFFFAOYSA-N
XLogP1.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3R)-2-ethyl-3-(4-methylphenyl)sulfonyloxybutanedioate
CID 171755866
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
dimethyl 2-(benzenesulfonyloxy)-3-hydroxybutanedioate
CID 139815316
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
butyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 71351650
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111759
dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
CID 71512434

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate (CID 87355874) is methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate is CCC(O)C(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is FSRKRKUMYUZTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-4-11(14)12(13(15)18-3)19-20(16,17)10-7-5-9(2)6-8-10/h5-8,11-12,14H,4H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate?
methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 302.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 87355874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).