4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid

C14H11NO6S — CID 53228102

IUPAC4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11NO6S/c1-22(20,21)11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(8-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyNLUSYBQPXGHIHE-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.36
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid

4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid (PubChem CID 53228102) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
PubChem CID53228102
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Name4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11NO6S/c1-22(20,21)11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(8-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyNLUSYBQPXGHIHE-UHFFFAOYSA-N
XLogP2.36
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.36
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-(3-methylsulfonylphenyl)-2-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

Related Compounds

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid (CID 53228102) is 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid is CS(=O)(=O)c1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid?
The InChIKey is NLUSYBQPXGHIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c1-22(20,21)11-4-2-3-9(7-11)10-5-6-12(14(16)17)13(8-10)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid?
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid has a molecular weight of 321.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 53228102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).