2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid

C9H9ClN2O7S — CID 60661220

IUPAC2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
SMILESCc1c(Cl)cc(S(=O)(=O)NOCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O7S/c1-5-7(10)2-6(3-8(5)12(15)16)20(17,18)11-19-4-9(13)14/h2-3,11H,4H2,1H3,(H,13,14)
InChIKeyALFVHLDPMLDYIT-UHFFFAOYSA-N
MW324.70 g/mol
LogP0.85
Rot. Bonds6

About 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid (PubChem CID 60661220) has the molecular formula C9H9ClN2O7S and a molecular weight of 324.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
PubChem CID60661220
Molecular FormulaC9H9ClN2O7S
Molecular Weight324.70 g/mol
Exact Mass323.98
IUPAC Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
SMILESCc1c(Cl)cc(S(=O)(=O)NOCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O7S/c1-5-7(10)2-6(3-8(5)12(15)16)20(17,18)11-19-4-9(13)14/h2-3,11H,4H2,1H3,(H,13,14)
InChIKeyALFVHLDPMLDYIT-UHFFFAOYSA-N
XLogP0.85
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.70
LogP ≤ 50.85
H-Bond Donors ≤ 52
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-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
2-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]oxyacetamide
CID 115992099
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid?
The IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid (CID 60661220) is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid.
What is the SMILES notation for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid?
The canonical SMILES for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid is Cc1c(Cl)cc(S(=O)(=O)NOCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid?
The InChIKey is ALFVHLDPMLDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O7S/c1-5-7(10)2-6(3-8(5)12(15)16)20(17,18)11-19-4-9(13)14/h2-3,11H,4H2,1H3,(H,13,14).
What are the key properties of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid?
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid has a molecular weight of 324.70 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid is sourced from PubChem (CID 60661220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).