4-(3-nitrophenyl)sulfonyloxybenzoic acid

C13H9NO7S — CID 2384568

IUPAC4-(3-nitrophenyl)sulfonyloxybenzoic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H9NO7S/c15-13(16)9-4-6-11(7-5-9)21-22(19,20)12-3-1-2-10(8-12)14(17)18/h1-8H,(H,15,16)
InChIKeyQHMZISCDKSPNIG-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.06
Rot. Bonds5

About 4-(3-nitrophenyl)sulfonyloxybenzoic acid

4-(3-nitrophenyl)sulfonyloxybenzoic acid (PubChem CID 2384568) has the molecular formula C13H9NO7S and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-(3-nitrophenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name4-(3-nitrophenyl)sulfonyloxybenzoic acid
PubChem CID2384568
Molecular FormulaC13H9NO7S
Molecular Weight323.28 g/mol
Exact Mass323.01
IUPAC Name4-(3-nitrophenyl)sulfonyloxybenzoic acid
SMILESO=C(O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H9NO7S/c15-13(16)9-4-6-11(7-5-9)21-22(19,20)12-3-1-2-10(8-12)14(17)18/h1-8H,(H,15,16)
InChIKeyQHMZISCDKSPNIG-UHFFFAOYSA-N
XLogP2.06
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(3-nitrophenyl)sulfonyloxybenzoic 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

[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 55418486
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
CID 87377213
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)sulfonyloxybenzoic acid?
The IUPAC name of 4-(3-nitrophenyl)sulfonyloxybenzoic acid (CID 2384568) is 4-(3-nitrophenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 4-(3-nitrophenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 4-(3-nitrophenyl)sulfonyloxybenzoic acid is O=C(O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(3-nitrophenyl)sulfonyloxybenzoic acid?
The InChIKey is QHMZISCDKSPNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO7S/c15-13(16)9-4-6-11(7-5-9)21-22(19,20)12-3-1-2-10(8-12)14(17)18/h1-8H,(H,15,16).
What are the key properties of 4-(3-nitrophenyl)sulfonyloxybenzoic acid?
4-(3-nitrophenyl)sulfonyloxybenzoic acid has a molecular weight of 323.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 2384568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).