4-methylsulfonyl-3-nitrobenzoic acid

C8H7NO6S — CID 2723871

IUPAC4-methylsulfonyl-3-nitrobenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyMZIWQSVCXANUIX-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.70
Rot. Bonds3

About 4-methylsulfonyl-3-nitrobenzoic acid

4-methylsulfonyl-3-nitrobenzoic acid (PubChem CID 2723871) has the molecular formula C8H7NO6S and a molecular weight of 245.21 g/mol. Its IUPAC name is 4-methylsulfonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-3-nitrobenzoic acid
PubChem CID2723871
Molecular FormulaC8H7NO6S
Molecular Weight245.21 g/mol
Exact Mass245.00
IUPAC Name4-methylsulfonyl-3-nitrobenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyMZIWQSVCXANUIX-UHFFFAOYSA-N
XLogP0.70
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methylsulfonyl-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-nitrobenzoic acid?
The IUPAC name of 4-methylsulfonyl-3-nitrobenzoic acid (CID 2723871) is 4-methylsulfonyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-methylsulfonyl-3-nitrobenzoic acid?
The canonical SMILES for 4-methylsulfonyl-3-nitrobenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-3-nitrobenzoic acid?
The InChIKey is MZIWQSVCXANUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 4-methylsulfonyl-3-nitrobenzoic acid?
4-methylsulfonyl-3-nitrobenzoic acid has a molecular weight of 245.21 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-nitrobenzoic acid is sourced from PubChem (CID 2723871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).