3-[(2-formylphenyl)sulfonylamino]propanoic acid

C10H11NO5S — CID 89326628

IUPAC3-[(2-formylphenyl)sulfonylamino]propanoic acid
SMILESO=Cc1ccccc1S(=O)(=O)NCCC(=O)O
InChIInChI=1S/C10H11NO5S/c12-7-8-3-1-2-4-9(8)17(15,16)11-6-5-10(13)14/h1-4,7,11H,5-6H2,(H,13,14)
InChIKeyLFCQLAPXRXPNOC-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.25
Rot. Bonds6

About 3-[(2-formylphenyl)sulfonylamino]propanoic acid

3-[(2-formylphenyl)sulfonylamino]propanoic acid (PubChem CID 89326628) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[(2-formylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-formylphenyl)sulfonylamino]propanoic acid
PubChem CID89326628
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name3-[(2-formylphenyl)sulfonylamino]propanoic acid
SMILESO=Cc1ccccc1S(=O)(=O)NCCC(=O)O
InChIInChI=1S/C10H11NO5S/c12-7-8-3-1-2-4-9(8)17(15,16)11-6-5-10(13)14/h1-4,7,11H,5-6H2,(H,13,14)
InChIKeyLFCQLAPXRXPNOC-UHFFFAOYSA-N
XLogP0.25
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 ≤ 50.25
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 3-[(2-formylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(2-formylphenyl)sulfonylamino]propanoic acid (CID 89326628) is 3-[(2-formylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(2-formylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(2-formylphenyl)sulfonylamino]propanoic acid is O=Cc1ccccc1S(=O)(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2-formylphenyl)sulfonylamino]propanoic acid?
The InChIKey is LFCQLAPXRXPNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-7-8-3-1-2-4-9(8)17(15,16)11-6-5-10(13)14/h1-4,7,11H,5-6H2,(H,13,14).
What are the key properties of 3-[(2-formylphenyl)sulfonylamino]propanoic acid?
3-[(2-formylphenyl)sulfonylamino]propanoic acid has a molecular weight of 257.27 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-formylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 89326628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).