3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid

C10H12N2O8S — CID 106108273

IUPAC3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H12N2O8S/c1-20-9(10(14)15)5-11-21(18,19)6-2-3-8(13)7(4-6)12(16)17/h2-4,9,11,13H,5H2,1H3,(H,14,15)
InChIKeyHBCBLZOLJZLASC-UHFFFAOYSA-N
MW320.28 g/mol
LogP-0.32
Rot. Bonds7

About 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid

3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid (PubChem CID 106108273) has the molecular formula C10H12N2O8S and a molecular weight of 320.28 g/mol. Its IUPAC name is 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
PubChem CID106108273
Molecular FormulaC10H12N2O8S
Molecular Weight320.28 g/mol
Exact Mass320.03
IUPAC Name3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
SMILESCOC(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H12N2O8S/c1-20-9(10(14)15)5-11-21(18,19)6-2-3-8(13)7(4-6)12(16)17/h2-4,9,11,13H,5H2,1H3,(H,14,15)
InChIKeyHBCBLZOLJZLASC-UHFFFAOYSA-N
XLogP-0.32
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid (CID 106108273) is 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid is COC(CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
The InChIKey is HBCBLZOLJZLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O8S/c1-20-9(10(14)15)5-11-21(18,19)6-2-3-8(13)7(4-6)12(16)17/h2-4,9,11,13H,5H2,1H3,(H,14,15).
What are the key properties of 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid?
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid has a molecular weight of 320.28 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106108273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).