3-amino-2-methoxy-4-nitrobenzenesulfonic acid

C7H8N2O6S — CID 170850512

IUPAC3-amino-2-methoxy-4-nitrobenzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C7H8N2O6S/c1-15-7-5(16(12,13)14)3-2-4(6(7)8)9(10)11/h2-3H,8H2,1H3,(H,12,13,14)
InChIKeyFPEPTIIXSIYMHW-UHFFFAOYSA-N
MW248.22 g/mol
LogP0.43
Rot. Bonds3

About 3-amino-2-methoxy-4-nitrobenzenesulfonic acid

3-amino-2-methoxy-4-nitrobenzenesulfonic acid (PubChem CID 170850512) has the molecular formula C7H8N2O6S and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-amino-2-methoxy-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-2-methoxy-4-nitrobenzenesulfonic acid
PubChem CID170850512
Molecular FormulaC7H8N2O6S
Molecular Weight248.22 g/mol
Exact Mass248.01
IUPAC Name3-amino-2-methoxy-4-nitrobenzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C7H8N2O6S/c1-15-7-5(16(12,13)14)3-2-4(6(7)8)9(10)11/h2-3H,8H2,1H3,(H,12,13,14)
InChIKeyFPEPTIIXSIYMHW-UHFFFAOYSA-N
XLogP0.43
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-4-nitrobenzenesulfonic acid?
The IUPAC name of 3-amino-2-methoxy-4-nitrobenzenesulfonic acid (CID 170850512) is 3-amino-2-methoxy-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-amino-2-methoxy-4-nitrobenzenesulfonic acid?
The canonical SMILES for 3-amino-2-methoxy-4-nitrobenzenesulfonic acid is COc1c(S(=O)(=O)O)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 3-amino-2-methoxy-4-nitrobenzenesulfonic acid?
The InChIKey is FPEPTIIXSIYMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6S/c1-15-7-5(16(12,13)14)3-2-4(6(7)8)9(10)11/h2-3H,8H2,1H3,(H,12,13,14).
What are the key properties of 3-amino-2-methoxy-4-nitrobenzenesulfonic acid?
3-amino-2-methoxy-4-nitrobenzenesulfonic acid has a molecular weight of 248.22 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 170850512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).