3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid

C12H16O5S — CID 135330971

IUPAC3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid
SMILESCC(C(=O)O)C(CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-9(12(14)15)11(7-8-13)18(16,17)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15)
InChIKeyHUTWVFDZCYULGI-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.93
Rot. Bonds6

About 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid

3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid (PubChem CID 135330971) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid
PubChem CID135330971
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid
SMILESCC(C(=O)O)C(CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-9(12(14)15)11(7-8-13)18(16,17)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15)
InChIKeyHUTWVFDZCYULGI-UHFFFAOYSA-N
XLogP0.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid?
The IUPAC name of 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid (CID 135330971) is 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid?
The canonical SMILES for 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid is CC(C(=O)O)C(CCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid?
The InChIKey is HUTWVFDZCYULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-9(12(14)15)11(7-8-13)18(16,17)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15).
What are the key properties of 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid?
3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid has a molecular weight of 272.32 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid is sourced from PubChem (CID 135330971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).