sodium 4-(benzylamino)benzenesulfonate

C13H12NNaO3S — CID 23680237

IUPACsodium 4-(benzylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C13H13NO3S.Na/c15-18(16,17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11;/h1-9,14H,10H2,(H,15,16,17);/q;+1/p-1
InChIKeyQSJBCWFEIGFVGB-UHFFFAOYSA-M
MW285.30 g/mol
LogP-0.79
Rot. Bonds4

About sodium 4-(benzylamino)benzenesulfonate

sodium 4-(benzylamino)benzenesulfonate (PubChem CID 23680237) has the molecular formula C13H12NNaO3S and a molecular weight of 285.30 g/mol. Its IUPAC name is sodium 4-(benzylamino)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(benzylamino)benzenesulfonate
PubChem CID23680237
Molecular FormulaC13H12NNaO3S
Molecular Weight285.30 g/mol
Exact Mass285.04
IUPAC Namesodium 4-(benzylamino)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(NCc2ccccc2)cc1.[Na+]
InChIInChI=1S/C13H13NO3S.Na/c15-18(16,17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11;/h1-9,14H,10H2,(H,15,16,17);/q;+1/p-1
InChIKeyQSJBCWFEIGFVGB-UHFFFAOYSA-M
XLogP-0.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(benzylamino)benzenesulfonate?
The IUPAC name of sodium 4-(benzylamino)benzenesulfonate (CID 23680237) is sodium 4-(benzylamino)benzenesulfonate.
What is the SMILES notation for sodium 4-(benzylamino)benzenesulfonate?
The canonical SMILES for sodium 4-(benzylamino)benzenesulfonate is O=S(=O)([O-])c1ccc(NCc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-(benzylamino)benzenesulfonate?
The InChIKey is QSJBCWFEIGFVGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO3S.Na/c15-18(16,17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11;/h1-9,14H,10H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-(benzylamino)benzenesulfonate?
sodium 4-(benzylamino)benzenesulfonate has a molecular weight of 285.30 g/mol, XLogP of -0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(benzylamino)benzenesulfonate is sourced from PubChem (CID 23680237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).