sodium phenyl sulfate

C6H5NaO4S — CID 23678346

IUPACsodium phenyl sulfate
SMILESO=S(=O)([O-])Oc1ccccc1.[Na+]
InChIInChI=1S/C6H6O4S.Na/c7-11(8,9)10-6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChIKeyPNFSYNAUAPBVGF-UHFFFAOYSA-M
MW196.16 g/mol
LogP-2.47
Rot. Bonds2

About sodium phenyl sulfate

sodium phenyl sulfate (PubChem CID 23678346) has the molecular formula C6H5NaO4S and a molecular weight of 196.16 g/mol. Its IUPAC name is sodium phenyl sulfate.

Molecular Properties

Compound Namesodium phenyl sulfate
PubChem CID23678346
Molecular FormulaC6H5NaO4S
Molecular Weight196.16 g/mol
Exact Mass195.98
IUPAC Namesodium phenyl sulfate
SMILESO=S(=O)([O-])Oc1ccccc1.[Na+]
InChIInChI=1S/C6H6O4S.Na/c7-11(8,9)10-6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
InChIKeyPNFSYNAUAPBVGF-UHFFFAOYSA-M
XLogP-2.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium phenyl sulfate?
The IUPAC name of sodium phenyl sulfate (CID 23678346) is sodium phenyl sulfate.
What is the SMILES notation for sodium phenyl sulfate?
The canonical SMILES for sodium phenyl sulfate is O=S(=O)([O-])Oc1ccccc1.[Na+].
What is the InChIKey of sodium phenyl sulfate?
The InChIKey is PNFSYNAUAPBVGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4S.Na/c7-11(8,9)10-6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium phenyl sulfate?
sodium phenyl sulfate has a molecular weight of 196.16 g/mol, XLogP of -2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium phenyl sulfate is sourced from PubChem (CID 23678346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).