3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid

C10H9NO7S — CID 87118165

IUPAC3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
SMILESCOc1ccc(CC(C(=O)O)=S(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO7S/c1-18-8-3-2-6(4-7(8)11(14)15)5-9(10(12)13)19(16)17/h2-4H,5H2,1H3,(H,12,13)
InChIKeyKEWZFHTZGAQNPJ-UHFFFAOYSA-N
MW287.25 g/mol
LogP0.28
Rot. Bonds5

About 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid

3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid (PubChem CID 87118165) has the molecular formula C10H9NO7S and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
PubChem CID87118165
Molecular FormulaC10H9NO7S
Molecular Weight287.25 g/mol
Exact Mass287.01
IUPAC Name3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
SMILESCOc1ccc(CC(C(=O)O)=S(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO7S/c1-18-8-3-2-6(4-7(8)11(14)15)5-9(10(12)13)19(16)17/h2-4H,5H2,1H3,(H,12,13)
InChIKeyKEWZFHTZGAQNPJ-UHFFFAOYSA-N
XLogP0.28
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid (CID 87118165) is 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid is COc1ccc(CC(C(=O)O)=S(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid?
The InChIKey is KEWZFHTZGAQNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S/c1-18-8-3-2-6(4-7(8)11(14)15)5-9(10(12)13)19(16)17/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid?
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid has a molecular weight of 287.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid is sourced from PubChem (CID 87118165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).