2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid

C10H9NO8S — CID 170836346

IUPAC2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid
SMILESCOc1ccc(C(=O)S(=O)(=O)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO8S/c1-19-8-3-2-6(4-7(8)11(15)16)10(14)20(17,18)5-9(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyRMJHIXRQERMTOZ-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.24
Rot. Bonds5

About 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid

2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid (PubChem CID 170836346) has the molecular formula C10H9NO8S and a molecular weight of 303.25 g/mol. Its IUPAC name is 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid
PubChem CID170836346
Molecular FormulaC10H9NO8S
Molecular Weight303.25 g/mol
Exact Mass303.00
IUPAC Name2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid
SMILESCOc1ccc(C(=O)S(=O)(=O)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO8S/c1-19-8-3-2-6(4-7(8)11(15)16)10(14)20(17,18)5-9(12)13/h2-4H,5H2,1H3,(H,12,13)
InChIKeyRMJHIXRQERMTOZ-UHFFFAOYSA-N
XLogP0.24
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.24
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid?
The IUPAC name of 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid (CID 170836346) is 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid is COc1ccc(C(=O)S(=O)(=O)CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid?
The InChIKey is RMJHIXRQERMTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO8S/c1-19-8-3-2-6(4-7(8)11(15)16)10(14)20(17,18)5-9(12)13/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid?
2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid has a molecular weight of 303.25 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid is sourced from PubChem (CID 170836346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).