4-(2,4-dinitrophenyl)sulfonylbenzoic acid

C13H8N2O8S — CID 4055330

IUPAC4-(2,4-dinitrophenyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-6-3-9(14(18)19)7-11(12)15(20)21/h1-7H,(H,16,17)
InChIKeyPFFDCOWCLVDNOK-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.03
Rot. Bonds5

About 4-(2,4-dinitrophenyl)sulfonylbenzoic acid

4-(2,4-dinitrophenyl)sulfonylbenzoic acid (PubChem CID 4055330) has the molecular formula C13H8N2O8S and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)sulfonylbenzoic acid
PubChem CID4055330
Molecular FormulaC13H8N2O8S
Molecular Weight352.28 g/mol
Exact Mass352.00
IUPAC Name4-(2,4-dinitrophenyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H8N2O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-6-3-9(14(18)19)7-11(12)15(20)21/h1-7H,(H,16,17)
InChIKeyPFFDCOWCLVDNOK-UHFFFAOYSA-N
XLogP2.03
TPSA157.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dinitrophenyl)sulfonylbenzoic acid?
The IUPAC name of 4-(2,4-dinitrophenyl)sulfonylbenzoic acid (CID 4055330) is 4-(2,4-dinitrophenyl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(2,4-dinitrophenyl)sulfonylbenzoic acid?
The canonical SMILES for 4-(2,4-dinitrophenyl)sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitrophenyl)sulfonylbenzoic acid?
The InChIKey is PFFDCOWCLVDNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O8S/c16-13(17)8-1-4-10(5-2-8)24(22,23)12-6-3-9(14(18)19)7-11(12)15(20)21/h1-7H,(H,16,17).
What are the key properties of 4-(2,4-dinitrophenyl)sulfonylbenzoic acid?
4-(2,4-dinitrophenyl)sulfonylbenzoic acid has a molecular weight of 352.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)sulfonylbenzoic acid is sourced from PubChem (CID 4055330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).