2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid

C21H15NO5S — CID 2797518

IUPAC2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid
SMILESCc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15NO5S/c1-13-6-9-15(10-7-13)28-19-12-14(8-11-18(19)22(26)27)20(23)16-4-2-3-5-17(16)21(24)25/h2-12H,1H3,(H,24,25)
InChIKeyGMAQCINFRFMUGI-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.98
Rot. Bonds6

About 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid

2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid (PubChem CID 2797518) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid
PubChem CID2797518
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Name2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid
SMILESCc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15NO5S/c1-13-6-9-15(10-7-13)28-19-12-14(8-11-18(19)22(26)27)20(23)16-4-2-3-5-17(16)21(24)25/h2-12H,1H3,(H,24,25)
InChIKeyGMAQCINFRFMUGI-UHFFFAOYSA-N
XLogP4.98
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.98
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 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic 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 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid?
The IUPAC name of 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid (CID 2797518) is 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid is Cc1ccc(Sc2cc(C(=O)c3ccccc3C(=O)O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid?
The InChIKey is GMAQCINFRFMUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-13-6-9-15(10-7-13)28-19-12-14(8-11-18(19)22(26)27)20(23)16-4-2-3-5-17(16)21(24)25/h2-12H,1H3,(H,24,25).
What are the key properties of 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid?
2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)sulfanyl-4-nitrobenzoyl]benzoic acid is sourced from PubChem (CID 2797518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).