(4-chlorophenyl) 3,4-diaminobenzenesulfonate

C12H11ClN2O3S — CID 23347917

IUPAC(4-chlorophenyl) 3,4-diaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1N
InChIInChI=1S/C12H11ClN2O3S/c13-8-1-3-9(4-2-8)18-19(16,17)10-5-6-11(14)12(15)7-10/h1-7H,14-15H2
InChIKeySWXAXGYVTNHQPF-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.27
Rot. Bonds3

About (4-chlorophenyl) 3,4-diaminobenzenesulfonate

(4-chlorophenyl) 3,4-diaminobenzenesulfonate (PubChem CID 23347917) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is (4-chlorophenyl) 3,4-diaminobenzenesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 3,4-diaminobenzenesulfonate
PubChem CID23347917
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name(4-chlorophenyl) 3,4-diaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1N
InChIInChI=1S/C12H11ClN2O3S/c13-8-1-3-9(4-2-8)18-19(16,17)10-5-6-11(14)12(15)7-10/h1-7H,14-15H2
InChIKeySWXAXGYVTNHQPF-UHFFFAOYSA-N
XLogP2.27
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3,4-diaminobenzenesulfonate?
The IUPAC name of (4-chlorophenyl) 3,4-diaminobenzenesulfonate (CID 23347917) is (4-chlorophenyl) 3,4-diaminobenzenesulfonate.
What is the SMILES notation for (4-chlorophenyl) 3,4-diaminobenzenesulfonate?
The canonical SMILES for (4-chlorophenyl) 3,4-diaminobenzenesulfonate is Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1N.
What is the InChIKey of (4-chlorophenyl) 3,4-diaminobenzenesulfonate?
The InChIKey is SWXAXGYVTNHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c13-8-1-3-9(4-2-8)18-19(16,17)10-5-6-11(14)12(15)7-10/h1-7H,14-15H2.
What are the key properties of (4-chlorophenyl) 3,4-diaminobenzenesulfonate?
(4-chlorophenyl) 3,4-diaminobenzenesulfonate has a molecular weight of 298.75 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3,4-diaminobenzenesulfonate is sourced from PubChem (CID 23347917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).