methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate

C14H20O5S — CID 10424879

IUPACmethyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate
SMILESCC[C@H](C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H20O5S/c1-5-11(3)13(14(15)18-4)19-20(16,17)12-8-6-10(2)7-9-12/h6-9,11,13H,5H2,1-4H3/t11-,13-/m0/s1
InChIKeyRNLKQPJJHATCON-AAEUAGOBSA-N
MW300.38 g/mol
LogP2.29
Rot. Bonds6

About methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate

methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 10424879) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID10424879
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namemethyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate
SMILESCC[C@H](C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C14H20O5S/c1-5-11(3)13(14(15)18-4)19-20(16,17)12-8-6-10(2)7-9-12/h6-9,11,13H,5H2,1-4H3/t11-,13-/m0/s1
InChIKeyRNLKQPJJHATCON-AAEUAGOBSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate (CID 10424879) is methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate is CC[C@H](C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is RNLKQPJJHATCON-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20O5S/c1-5-11(3)13(14(15)18-4)19-20(16,17)12-8-6-10(2)7-9-12/h6-9,11,13H,5H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate?
methyl (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 300.38 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 (2S,3S)-3-methyl-2-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 10424879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).