4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid

C19H13NO6S — CID 548652

IUPAC4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C19H13NO6S/c21-19(22)15-5-11-18(12-6-15)27(25,26)17-9-3-14(4-10-17)13-1-7-16(8-2-13)20(23)24/h1-12H,(H,21,22)
InChIKeyZKKUREOWLHGSBL-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.79
Rot. Bonds5

About 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid

4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid (PubChem CID 548652) has the molecular formula C19H13NO6S and a molecular weight of 383.38 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid
PubChem CID548652
Molecular FormulaC19H13NO6S
Molecular Weight383.38 g/mol
Exact Mass383.05
IUPAC Name4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C19H13NO6S/c21-19(22)15-5-11-18(12-6-15)27(25,26)17-9-3-14(4-10-17)13-1-7-16(8-2-13)20(23)24/h1-12H,(H,21,22)
InChIKeyZKKUREOWLHGSBL-UHFFFAOYSA-N
XLogP3.79
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid (CID 548652) is 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid?
The InChIKey is ZKKUREOWLHGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO6S/c21-19(22)15-5-11-18(12-6-15)27(25,26)17-9-3-14(4-10-17)13-1-7-16(8-2-13)20(23)24/h1-12H,(H,21,22).
What are the key properties of 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid?
4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid has a molecular weight of 383.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 548652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).