benzyl 4-nitrobenzenesulfonate

C13H11NO5S — CID 15112947

IUPACbenzyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCc2ccccc2)cc1
InChIInChI=1S/C13H11NO5S/c15-14(16)12-6-8-13(9-7-12)20(17,18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyDAZXBAMNNWGCMH-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.50
Rot. Bonds5

About benzyl 4-nitrobenzenesulfonate

benzyl 4-nitrobenzenesulfonate (PubChem CID 15112947) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is benzyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Namebenzyl 4-nitrobenzenesulfonate
PubChem CID15112947
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Namebenzyl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OCc2ccccc2)cc1
InChIInChI=1S/C13H11NO5S/c15-14(16)12-6-8-13(9-7-12)20(17,18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyDAZXBAMNNWGCMH-UHFFFAOYSA-N
XLogP2.50
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 4-nitrobenzenesulfonate 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

Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
Benzenesulfonic acid, 4-methyl-, 4-nitrophenyl ester
CID 94970
2-(2-Nitrophenyl)ethyl p-toluenesulfonate
CID 562663
(2-Methylphenyl) 3-nitrobenzenesulfonate
CID 286932
p-Tolyl 2-nitrobenzenesulfonate
CID 282593
Phenyl 4-nitrobenzenesulfonate
CID 286918
(4-Nitrophenyl)sulfonyl 2-(4-fluorophenyl)ethanimidate
CID 134815526
N-[(4-nitrophenyl)methoxy]-1-phenylmethanesulfonamide
CID 177643117
[2,2-Difluoro-1-(4-nitrophenyl)ethenyl] 4-methylbenzenesulfonate
CID 135004075
p-Tolyl 4-nitrobenzenesulfonate
CID 291227
2-Nitrobenzyl tosylate
CID 561663
Oxaziridine, 3-(4-nitrophenyl)-2-(phenylsulfonyl)-
CID 10979685

Frequently Asked Questions

What is the IUPAC name of benzyl 4-nitrobenzenesulfonate?
The IUPAC name of benzyl 4-nitrobenzenesulfonate (CID 15112947) is benzyl 4-nitrobenzenesulfonate.
What is the SMILES notation for benzyl 4-nitrobenzenesulfonate?
The canonical SMILES for benzyl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-nitrobenzenesulfonate?
The InChIKey is DAZXBAMNNWGCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-14(16)12-6-8-13(9-7-12)20(17,18)19-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 4-nitrobenzenesulfonate?
benzyl 4-nitrobenzenesulfonate has a molecular weight of 293.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 15112947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).