(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate

C13H11ClN2O5S — CID 23347914

IUPAC(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C13H11ClN2O5S/c1-8-2-3-9(6-11(8)14)21-22(19,20)10-4-5-12(15)13(7-10)16(17)18/h2-7H,15H2,1H3
InChIKeyZAXZIPLTAJSUOK-UHFFFAOYSA-N
MW342.76 g/mol
LogP2.91
Rot. Bonds4

About (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate

(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate (PubChem CID 23347914) has the molecular formula C13H11ClN2O5S and a molecular weight of 342.76 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
PubChem CID23347914
Molecular FormulaC13H11ClN2O5S
Molecular Weight342.76 g/mol
Exact Mass342.01
IUPAC Name(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C13H11ClN2O5S/c1-8-2-3-9(6-11(8)14)21-22(19,20)10-4-5-12(15)13(7-10)16(17)18/h2-7H,15H2,1H3
InChIKeyZAXZIPLTAJSUOK-UHFFFAOYSA-N
XLogP2.91
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate?
The IUPAC name of (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate (CID 23347914) is (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate.
What is the SMILES notation for (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate?
The canonical SMILES for (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate?
The InChIKey is ZAXZIPLTAJSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5S/c1-8-2-3-9(6-11(8)14)21-22(19,20)10-4-5-12(15)13(7-10)16(17)18/h2-7H,15H2,1H3.
What are the key properties of (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate?
(3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate has a molecular weight of 342.76 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl) 4-amino-3-nitrobenzenesulfonate is sourced from PubChem (CID 23347914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).