(3S)-3-(benzenesulfonamido)-4-oxobutanoic acid

C10H11NO5S — CID 15888279

IUPAC(3S)-3-(benzenesulfonamido)-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO5S/c12-7-8(6-10(13)14)11-17(15,16)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,13,14)/t8-/m0/s1
InChIKeyQYUCWQDDSAPZAF-QMMMGPOBSA-N
MW257.27 g/mol
LogP0.01
Rot. Bonds6

About (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid

(3S)-3-(benzenesulfonamido)-4-oxobutanoic acid (PubChem CID 15888279) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonamido)-4-oxobutanoic acid
PubChem CID15888279
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name(3S)-3-(benzenesulfonamido)-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11NO5S/c12-7-8(6-10(13)14)11-17(15,16)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,13,14)/t8-/m0/s1
InChIKeyQYUCWQDDSAPZAF-QMMMGPOBSA-N
XLogP0.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid (CID 15888279) is (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid?
The InChIKey is QYUCWQDDSAPZAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-7-8(6-10(13)14)11-17(15,16)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid?
(3S)-3-(benzenesulfonamido)-4-oxobutanoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonamido)-4-oxobutanoic acid is sourced from PubChem (CID 15888279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).