anilino 4-nitrobenzenesulfonate

C12H10N2O5S — CID 24975818

IUPACanilino 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)ONc2ccccc2)cc1
InChIInChI=1S/C12H10N2O5S/c15-14(16)11-6-8-12(9-7-11)20(17,18)19-13-10-4-2-1-3-5-10/h1-9,13H
InChIKeyLOOSYKZZZOTIIK-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.33
Rot. Bonds5

About anilino 4-nitrobenzenesulfonate

anilino 4-nitrobenzenesulfonate (PubChem CID 24975818) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is anilino 4-nitrobenzenesulfonate.

Molecular Properties

Compound Nameanilino 4-nitrobenzenesulfonate
PubChem CID24975818
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Nameanilino 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)ONc2ccccc2)cc1
InChIInChI=1S/C12H10N2O5S/c15-14(16)11-6-8-12(9-7-11)20(17,18)19-13-10-4-2-1-3-5-10/h1-9,13H
InChIKeyLOOSYKZZZOTIIK-UHFFFAOYSA-N
XLogP2.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.33
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'}

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Related Compounds

pyridin-1-ium-1-yl 4-nitrobenzenesulfonate
CID 57091334
[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
CID 151342937
benzenesulfonyl 4-nitrobenzoate
CID 11197556
(E)-2-(4-nitrophenyl)-N-phenylethenesulfonamide
CID 6263676
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
nitrobenzene;sulfamide
CID 19382092
dipotassium;nitrobenzene;sulfate
CID 161002663
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
arsane;nitrobenzene
CID 174282180
azane;nitrobenzene
CID 23197461
benzene;iron;nitrobenzene
CID 174446919

Frequently Asked Questions

What is the IUPAC name of anilino 4-nitrobenzenesulfonate?
The IUPAC name of anilino 4-nitrobenzenesulfonate (CID 24975818) is anilino 4-nitrobenzenesulfonate.
What is the SMILES notation for anilino 4-nitrobenzenesulfonate?
The canonical SMILES for anilino 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)ONc2ccccc2)cc1.
What is the InChIKey of anilino 4-nitrobenzenesulfonate?
The InChIKey is LOOSYKZZZOTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c15-14(16)11-6-8-12(9-7-11)20(17,18)19-13-10-4-2-1-3-5-10/h1-9,13H.
What are the key properties of anilino 4-nitrobenzenesulfonate?
anilino 4-nitrobenzenesulfonate has a molecular weight of 294.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anilino 4-nitrobenzenesulfonate is sourced from PubChem (CID 24975818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).