methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate

C12H16O6S — CID 11140757

IUPACmethyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O6S/c1-9-3-5-11(6-4-9)19(15,16)18-8-10(13)7-12(14)17-2/h3-6,10,13H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyASPBGBBCUWBLDW-JTQLQIEISA-N
MW288.32 g/mol
LogP0.62
Rot. Bonds6

About methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate

methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 11140757) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID11140757
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Namemethyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@H](O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O6S/c1-9-3-5-11(6-4-9)19(15,16)18-8-10(13)7-12(14)17-2/h3-6,10,13H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyASPBGBBCUWBLDW-JTQLQIEISA-N
XLogP0.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate (CID 11140757) is methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate is COC(=O)C[C@H](O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is ASPBGBBCUWBLDW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O6S/c1-9-3-5-11(6-4-9)19(15,16)18-8-10(13)7-12(14)17-2/h3-6,10,13H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate?
methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 288.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 11140757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).