2-(benzenesulfonyl)-4-hydroxybutanoic acid

C10H12O5S — CID 135331065

IUPAC2-(benzenesulfonyl)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O5S/c11-7-6-9(10(12)13)16(14,15)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKeyXFZWDUSDSRSNBN-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.30
Rot. Bonds5

About 2-(benzenesulfonyl)-4-hydroxybutanoic acid

2-(benzenesulfonyl)-4-hydroxybutanoic acid (PubChem CID 135331065) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-hydroxybutanoic acid
PubChem CID135331065
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(benzenesulfonyl)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O5S/c11-7-6-9(10(12)13)16(14,15)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKeyXFZWDUSDSRSNBN-UHFFFAOYSA-N
XLogP0.30
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-hydroxybutanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-4-hydroxybutanoic acid (CID 135331065) is 2-(benzenesulfonyl)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-4-hydroxybutanoic acid is O=C(O)C(CCO)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-hydroxybutanoic acid?
The InChIKey is XFZWDUSDSRSNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c11-7-6-9(10(12)13)16(14,15)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13).
What are the key properties of 2-(benzenesulfonyl)-4-hydroxybutanoic acid?
2-(benzenesulfonyl)-4-hydroxybutanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-hydroxybutanoic acid is sourced from PubChem (CID 135331065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).