2-[(4-formylbenzoyl)amino]ethanesulfonic acid

C10H11NO5S — CID 15250596

IUPAC2-[(4-formylbenzoyl)amino]ethanesulfonic acid
SMILESO=Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H11NO5S/c12-7-8-1-3-9(4-2-8)10(13)11-5-6-17(14,15)16/h1-4,7H,5-6H2,(H,11,13)(H,14,15,16)
InChIKeyRFYYKTOQPBIYBY-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.12
Rot. Bonds5

About 2-[(4-formylbenzoyl)amino]ethanesulfonic acid

2-[(4-formylbenzoyl)amino]ethanesulfonic acid (PubChem CID 15250596) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[(4-formylbenzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-formylbenzoyl)amino]ethanesulfonic acid
PubChem CID15250596
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-[(4-formylbenzoyl)amino]ethanesulfonic acid
SMILESO=Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H11NO5S/c12-7-8-1-3-9(4-2-8)10(13)11-5-6-17(14,15)16/h1-4,7H,5-6H2,(H,11,13)(H,14,15,16)
InChIKeyRFYYKTOQPBIYBY-UHFFFAOYSA-N
XLogP0.12
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
4-formyl-N-[[(4-formylbenzoyl)amino]methyl]benzamide
CID 88940421
4-formyl-N-octylbenzamide
CID 59691779
4-formyl-N-tricosylbenzamide
CID 166066746
N-butyl-4-formylbenzamide
CID 118474745
N-[3-(ethenylsulfonylamino)propyl]-4-formylbenzamide
CID 146636175
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
2-[(2-formylbenzoyl)amino]ethanesulfonic acid
CID 173328045
N-[2-(4-fluorophenyl)ethyl]-4-formylbenzamide
CID 87952019
2-[(3-hydroxybenzoyl)amino]ethanesulfonic acid
CID 155758744
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-4-formylbenzamide
CID 89427030
N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
CID 111463479

Frequently Asked Questions

What is the IUPAC name of 2-[(4-formylbenzoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[(4-formylbenzoyl)amino]ethanesulfonic acid (CID 15250596) is 2-[(4-formylbenzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-formylbenzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-formylbenzoyl)amino]ethanesulfonic acid is O=Cc1ccc(C(=O)NCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[(4-formylbenzoyl)amino]ethanesulfonic acid?
The InChIKey is RFYYKTOQPBIYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-7-8-1-3-9(4-2-8)10(13)11-5-6-17(14,15)16/h1-4,7H,5-6H2,(H,11,13)(H,14,15,16).
What are the key properties of 2-[(4-formylbenzoyl)amino]ethanesulfonic acid?
2-[(4-formylbenzoyl)amino]ethanesulfonic acid has a molecular weight of 257.27 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-formylbenzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 15250596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).