benzenesulfonyl 4-nitrobenzoate

C13H9NO6S — CID 11197556

IUPACbenzenesulfonyl 4-nitrobenzoate
SMILESO=C(OS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO6S/c15-13(10-6-8-11(9-7-10)14(16)17)20-21(18,19)12-4-2-1-3-5-12/h1-9H
InChIKeyZTHGORPBZBAMLT-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.14
Rot. Bonds4

About benzenesulfonyl 4-nitrobenzoate

benzenesulfonyl 4-nitrobenzoate (PubChem CID 11197556) has the molecular formula C13H9NO6S and a molecular weight of 307.28 g/mol. Its IUPAC name is benzenesulfonyl 4-nitrobenzoate.

Molecular Properties

Compound Namebenzenesulfonyl 4-nitrobenzoate
PubChem CID11197556
Molecular FormulaC13H9NO6S
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Namebenzenesulfonyl 4-nitrobenzoate
SMILESO=C(OS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO6S/c15-13(10-6-8-11(9-7-10)14(16)17)20-21(18,19)12-4-2-1-3-5-12/h1-9H
InChIKeyZTHGORPBZBAMLT-UHFFFAOYSA-N
XLogP2.14
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
benzamide;4-nitrobenzenesulfonic acid
CID 131869489
N-(benzenesulfonyl)-4-nitrobenzohydrazide
CID 53437534
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
anilino 4-nitrobenzenesulfonate
CID 24975818
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
guanidine;(4-nitrophenyl) benzoate
CID 68771606
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 4-nitrobenzoate?
The IUPAC name of benzenesulfonyl 4-nitrobenzoate (CID 11197556) is benzenesulfonyl 4-nitrobenzoate.
What is the SMILES notation for benzenesulfonyl 4-nitrobenzoate?
The canonical SMILES for benzenesulfonyl 4-nitrobenzoate is O=C(OS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzenesulfonyl 4-nitrobenzoate?
The InChIKey is ZTHGORPBZBAMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6S/c15-13(10-6-8-11(9-7-10)14(16)17)20-21(18,19)12-4-2-1-3-5-12/h1-9H.
What are the key properties of benzenesulfonyl 4-nitrobenzoate?
benzenesulfonyl 4-nitrobenzoate has a molecular weight of 307.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 4-nitrobenzoate is sourced from PubChem (CID 11197556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).