2-[(4-formylphenyl)sulfonylamino]acetic acid

C9H9NO5S — CID 94072121

IUPAC2-[(4-formylphenyl)sulfonylamino]acetic acid
SMILESO=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C9H9NO5S/c11-6-7-1-3-8(4-2-7)16(14,15)10-5-9(12)13/h1-4,6,10H,5H2,(H,12,13)
InChIKeyJDDPLDJTZKMLJX-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.14
Rot. Bonds5

About 2-[(4-formylphenyl)sulfonylamino]acetic acid

2-[(4-formylphenyl)sulfonylamino]acetic acid (PubChem CID 94072121) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-[(4-formylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-formylphenyl)sulfonylamino]acetic acid
PubChem CID94072121
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-[(4-formylphenyl)sulfonylamino]acetic acid
SMILESO=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C9H9NO5S/c11-6-7-1-3-8(4-2-7)16(14,15)10-5-9(12)13/h1-4,6,10H,5H2,(H,12,13)
InChIKeyJDDPLDJTZKMLJX-UHFFFAOYSA-N
XLogP-0.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.14
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 2-[(4-formylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(4-formylphenyl)sulfonylamino]acetic acid (CID 94072121) is 2-[(4-formylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(4-formylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(4-formylphenyl)sulfonylamino]acetic acid is O=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[(4-formylphenyl)sulfonylamino]acetic acid?
The InChIKey is JDDPLDJTZKMLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-6-7-1-3-8(4-2-7)16(14,15)10-5-9(12)13/h1-4,6,10H,5H2,(H,12,13).
What are the key properties of 2-[(4-formylphenyl)sulfonylamino]acetic acid?
2-[(4-formylphenyl)sulfonylamino]acetic acid has a molecular weight of 243.24 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-formylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 94072121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).