sodium 4-anilinobenzenesulfonate

C12H10NNaO3S — CID 517002

IUPACsodium 4-anilinobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2ccccc2)cc1.[Na+]
InChIInChI=1S/C12H11NO3S.Na/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/q;+1/p-1
InChIKeyDGXTZMPQSMIFEC-UHFFFAOYSA-M
MW271.27 g/mol
LogP-0.66
Rot. Bonds3

About sodium 4-anilinobenzenesulfonate

sodium 4-anilinobenzenesulfonate (PubChem CID 517002) has the molecular formula C12H10NNaO3S and a molecular weight of 271.27 g/mol. Its IUPAC name is sodium 4-anilinobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-anilinobenzenesulfonate
PubChem CID517002
Molecular FormulaC12H10NNaO3S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Namesodium 4-anilinobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2ccccc2)cc1.[Na+]
InChIInChI=1S/C12H11NO3S.Na/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/q;+1/p-1
InChIKeyDGXTZMPQSMIFEC-UHFFFAOYSA-M
XLogP-0.66
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.66
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-anilinobenzenesulfonate?
The IUPAC name of sodium 4-anilinobenzenesulfonate (CID 517002) is sodium 4-anilinobenzenesulfonate.
What is the SMILES notation for sodium 4-anilinobenzenesulfonate?
The canonical SMILES for sodium 4-anilinobenzenesulfonate is O=S(=O)([O-])c1ccc(Nc2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-anilinobenzenesulfonate?
The InChIKey is DGXTZMPQSMIFEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO3S.Na/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-anilinobenzenesulfonate?
sodium 4-anilinobenzenesulfonate has a molecular weight of 271.27 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-anilinobenzenesulfonate is sourced from PubChem (CID 517002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).