potassium phenanthrene-3-sulfonate

C14H9KO3S — CID 23667941

IUPACpotassium phenanthrene-3-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccc3ccccc3c2c1.[K+]
InChIInChI=1S/C14H10O3S.K/c15-18(16,17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12;/h1-9H,(H,15,16,17);/q;+1/p-1
InChIKeySUINDDWAZFAEFB-UHFFFAOYSA-M
MW296.39 g/mol
LogP-0.10
Rot. Bonds1

About potassium phenanthrene-3-sulfonate

potassium phenanthrene-3-sulfonate (PubChem CID 23667941) has the molecular formula C14H9KO3S and a molecular weight of 296.39 g/mol. Its IUPAC name is potassium phenanthrene-3-sulfonate.

Molecular Properties

Compound Namepotassium phenanthrene-3-sulfonate
PubChem CID23667941
Molecular FormulaC14H9KO3S
Molecular Weight296.39 g/mol
Exact Mass295.99
IUPAC Namepotassium phenanthrene-3-sulfonate
SMILESO=S(=O)([O-])c1ccc2ccc3ccccc3c2c1.[K+]
InChIInChI=1S/C14H10O3S.K/c15-18(16,17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12;/h1-9H,(H,15,16,17);/q;+1/p-1
InChIKeySUINDDWAZFAEFB-UHFFFAOYSA-M
XLogP-0.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium phenanthrene-3-sulfonate?
The IUPAC name of potassium phenanthrene-3-sulfonate (CID 23667941) is potassium phenanthrene-3-sulfonate.
What is the SMILES notation for potassium phenanthrene-3-sulfonate?
The canonical SMILES for potassium phenanthrene-3-sulfonate is O=S(=O)([O-])c1ccc2ccc3ccccc3c2c1.[K+].
What is the InChIKey of potassium phenanthrene-3-sulfonate?
The InChIKey is SUINDDWAZFAEFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O3S.K/c15-18(16,17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12;/h1-9H,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium phenanthrene-3-sulfonate?
potassium phenanthrene-3-sulfonate has a molecular weight of 296.39 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium phenanthrene-3-sulfonate is sourced from PubChem (CID 23667941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).