4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid

C14H8N2O7S — CID 168519854

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O7S/c17-13-9-3-1-2-4-10(9)14(18)15(13)8-5-6-12(24(21,22)23)11(7-8)16(19)20/h1-7H,(H,21,22,23)
InChIKeyBOJFWSSVJRFBGB-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.64
Rot. Bonds3

About 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid

4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid (PubChem CID 168519854) has the molecular formula C14H8N2O7S and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
PubChem CID168519854
Molecular FormulaC14H8N2O7S
Molecular Weight348.29 g/mol
Exact Mass348.01
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
SMILESO=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O7S/c17-13-9-3-1-2-4-10(9)14(18)15(13)8-5-6-12(24(21,22)23)11(7-8)16(19)20/h1-7H,(H,21,22,23)
InChIKeyBOJFWSSVJRFBGB-UHFFFAOYSA-N
XLogP1.64
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 51.64
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
2-hydroxy-4-(2-nitrophenyl)benzenesulfonic acid
CID 88697848
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
2-[4-(trihydroxy-λ4-sulfanyl)phenyl]isoindole-1,3-dione
CID 20755596
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-nitrobenzenesulfonic acid
CID 11740232
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042
2-[3-hydroxy-4-[(2-hydroxy-4-nitrophenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 136830770
2-(7-nitro-9H-fluoren-2-yl)isoindole-1,3-dione
CID 3874335

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid (CID 168519854) is 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid is O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid?
The InChIKey is BOJFWSSVJRFBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7S/c17-13-9-3-1-2-4-10(9)14(18)15(13)8-5-6-12(24(21,22)23)11(7-8)16(19)20/h1-7H,(H,21,22,23).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid?
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid has a molecular weight of 348.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 168519854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).