(3-phenoxyphenyl) sulfate

C12H9O5S- — CID 59815390

IUPAC(3-phenoxyphenyl) sulfate
SMILESO=S(=O)([O-])Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C12H10O5S/c13-18(14,15)17-12-8-4-7-11(9-12)16-10-5-2-1-3-6-10/h1-9H,(H,13,14,15)/p-1
InChIKeyIBUPOAPIOFQHSQ-UHFFFAOYSA-M
MW265.27 g/mol
LogP2.32
Rot. Bonds4

About (3-phenoxyphenyl) sulfate

(3-phenoxyphenyl) sulfate (PubChem CID 59815390) has the molecular formula C12H9O5S- and a molecular weight of 265.27 g/mol. Its IUPAC name is (3-phenoxyphenyl) sulfate.

Molecular Properties

Compound Name(3-phenoxyphenyl) sulfate
PubChem CID59815390
Molecular FormulaC12H9O5S-
Molecular Weight265.27 g/mol
Exact Mass265.02
IUPAC Name(3-phenoxyphenyl) sulfate
SMILESO=S(=O)([O-])Oc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C12H10O5S/c13-18(14,15)17-12-8-4-7-11(9-12)16-10-5-2-1-3-6-10/h1-9H,(H,13,14,15)/p-1
InChIKeyIBUPOAPIOFQHSQ-UHFFFAOYSA-M
XLogP2.32
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-phenoxyphenyl) sulfate?
The IUPAC name of (3-phenoxyphenyl) sulfate (CID 59815390) is (3-phenoxyphenyl) sulfate.
What is the SMILES notation for (3-phenoxyphenyl) sulfate?
The canonical SMILES for (3-phenoxyphenyl) sulfate is O=S(=O)([O-])Oc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl) sulfate?
The InChIKey is IBUPOAPIOFQHSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5S/c13-18(14,15)17-12-8-4-7-11(9-12)16-10-5-2-1-3-6-10/h1-9H,(H,13,14,15)/p-1.
What are the key properties of (3-phenoxyphenyl) sulfate?
(3-phenoxyphenyl) sulfate has a molecular weight of 265.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl) sulfate is sourced from PubChem (CID 59815390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).