4-acetyloxy-3-nitrobenzenesulfonic acid

C8H7NO7S — CID 71346838

IUPAC4-acetyloxy-3-nitrobenzenesulfonic acid
SMILESCC(=O)Oc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO7S/c1-5(10)16-8-3-2-6(17(13,14)15)4-7(8)9(11)12/h2-4H,1H3,(H,13,14,15)
InChIKeyFGRWATVKCVHPMF-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.77
Rot. Bonds3

About 4-acetyloxy-3-nitrobenzenesulfonic acid

4-acetyloxy-3-nitrobenzenesulfonic acid (PubChem CID 71346838) has the molecular formula C8H7NO7S and a molecular weight of 261.21 g/mol. Its IUPAC name is 4-acetyloxy-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetyloxy-3-nitrobenzenesulfonic acid
PubChem CID71346838
Molecular FormulaC8H7NO7S
Molecular Weight261.21 g/mol
Exact Mass260.99
IUPAC Name4-acetyloxy-3-nitrobenzenesulfonic acid
SMILESCC(=O)Oc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO7S/c1-5(10)16-8-3-2-6(17(13,14)15)4-7(8)9(11)12/h2-4H,1H3,(H,13,14,15)
InChIKeyFGRWATVKCVHPMF-UHFFFAOYSA-N
XLogP0.77
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-acetyloxy-3-nitrobenzenesulfonic acid (CID 71346838) is 4-acetyloxy-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-acetyloxy-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-acetyloxy-3-nitrobenzenesulfonic acid is CC(=O)Oc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-acetyloxy-3-nitrobenzenesulfonic acid?
The InChIKey is FGRWATVKCVHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO7S/c1-5(10)16-8-3-2-6(17(13,14)15)4-7(8)9(11)12/h2-4H,1H3,(H,13,14,15).
What are the key properties of 4-acetyloxy-3-nitrobenzenesulfonic acid?
4-acetyloxy-3-nitrobenzenesulfonic acid has a molecular weight of 261.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 71346838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).