sodium 4-phenylbenzenesulfonate

C12H9NaO3S — CID 23691994

IUPACsodium 4-phenylbenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2ccccc2)cc1.[Na+]
InChIInChI=1S/C12H10O3S.Na/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,(H,13,14,15);/q;+1/p-1
InChIKeyHZHAYUNJXPYUHH-UHFFFAOYSA-M
MW256.26 g/mol
LogP-0.74
Rot. Bonds2

About sodium 4-phenylbenzenesulfonate

sodium 4-phenylbenzenesulfonate (PubChem CID 23691994) has the molecular formula C12H9NaO3S and a molecular weight of 256.26 g/mol. Its IUPAC name is sodium 4-phenylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-phenylbenzenesulfonate
PubChem CID23691994
Molecular FormulaC12H9NaO3S
Molecular Weight256.26 g/mol
Exact Mass256.02
IUPAC Namesodium 4-phenylbenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2ccccc2)cc1.[Na+]
InChIInChI=1S/C12H10O3S.Na/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,(H,13,14,15);/q;+1/p-1
InChIKeyHZHAYUNJXPYUHH-UHFFFAOYSA-M
XLogP-0.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylbenzenesulfonate?
The IUPAC name of sodium 4-phenylbenzenesulfonate (CID 23691994) is sodium 4-phenylbenzenesulfonate.
What is the SMILES notation for sodium 4-phenylbenzenesulfonate?
The canonical SMILES for sodium 4-phenylbenzenesulfonate is O=S(=O)([O-])c1ccc(-c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-phenylbenzenesulfonate?
The InChIKey is HZHAYUNJXPYUHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O3S.Na/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-phenylbenzenesulfonate?
sodium 4-phenylbenzenesulfonate has a molecular weight of 256.26 g/mol, XLogP of -0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenylbenzenesulfonate is sourced from PubChem (CID 23691994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).