4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid

C12H16O6S — CID 87962131

IUPAC4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
SMILESCCC(C(=O)O)C(O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O6S/c1-2-10(12(14)15)11(13)8-18-19(16,17)9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3,(H,14,15)
InChIKeyBWGGYBZMDDSNQY-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.86
Rot. Bonds7

About 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid

4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid (PubChem CID 87962131) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
PubChem CID87962131
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid
SMILESCCC(C(=O)O)C(O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O6S/c1-2-10(12(14)15)11(13)8-18-19(16,17)9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3,(H,14,15)
InChIKeyBWGGYBZMDDSNQY-UHFFFAOYSA-N
XLogP0.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid?
The IUPAC name of 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid (CID 87962131) is 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid?
The canonical SMILES for 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid is CCC(C(=O)O)C(O)COS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid?
The InChIKey is BWGGYBZMDDSNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-2-10(12(14)15)11(13)8-18-19(16,17)9-6-4-3-5-7-9/h3-7,10-11,13H,2,8H2,1H3,(H,14,15).
What are the key properties of 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid?
4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyloxy)-2-ethyl-3-hydroxybutanoic acid is sourced from PubChem (CID 87962131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).