[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate

C13H12N2O5S — CID 54228698

IUPAC[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
SMILESNCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H12N2O5S/c14-9-10-1-5-12(6-2-10)20-21(18,19)13-7-3-11(4-8-13)15(16)17/h1-8H,9,14H2
InChIKeyQHRFRZXAQZYRAX-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.82
Rot. Bonds5

About [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate

[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate (PubChem CID 54228698) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
PubChem CID54228698
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
SMILESNCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H12N2O5S/c14-9-10-1-5-12(6-2-10)20-21(18,19)13-7-3-11(4-8-13)15(16)17/h1-8H,9,14H2
InChIKeyQHRFRZXAQZYRAX-UHFFFAOYSA-N
XLogP1.82
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.82
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'}

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Related Compounds

[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
(4-nitrophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 172838791
(4-nitrophenyl) 2,3-dichlorobenzenesulfonate
CID 4796433
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
1-(aminomethyl)-4-fluorosulfonyloxybenzene;hydrochloride
CID 170911916

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate (CID 54228698) is [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate is NCc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate?
The InChIKey is QHRFRZXAQZYRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c14-9-10-1-5-12(6-2-10)20-21(18,19)13-7-3-11(4-8-13)15(16)17/h1-8H,9,14H2.
What are the key properties of [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate?
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate has a molecular weight of 308.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 54228698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).