3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid

C9H9ClN2O7S — CID 174446680

IUPAC3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9ClN2O7S/c10-5-1-2-6(12(16)17)8(15)9(5)20(18,19)11-4-3-7(13)14/h1-2,11,15H,3-4H2,(H,13,14)
InChIKeyOZKXXFZOZRDIGP-UHFFFAOYSA-N
MW324.70 g/mol
LogP0.71
Rot. Bonds6

About 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid

3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 174446680) has the molecular formula C9H9ClN2O7S and a molecular weight of 324.70 g/mol. Its IUPAC name is 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID174446680
Molecular FormulaC9H9ClN2O7S
Molecular Weight324.70 g/mol
Exact Mass323.98
IUPAC Name3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O
InChIInChI=1S/C9H9ClN2O7S/c10-5-1-2-6(12(16)17)8(15)9(5)20(18,19)11-4-3-7(13)14/h1-2,11,15H,3-4H2,(H,13,14)
InChIKeyOZKXXFZOZRDIGP-UHFFFAOYSA-N
XLogP0.71
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
3-(4-chloro-3-nitroanilino)propanoic acid
CID 82096160
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119352507
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate
CID 162221049

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid (CID 174446680) is 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1c(Cl)ccc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is OZKXXFZOZRDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O7S/c10-5-1-2-6(12(16)17)8(15)9(5)20(18,19)11-4-3-7(13)14/h1-2,11,15H,3-4H2,(H,13,14).
What are the key properties of 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid?
3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 324.70 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-hydroxy-3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 174446680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).