cerium;prop-2-enyl benzenesulfonate

C9H10CeO3S — CID 174496226

IUPACcerium;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.[Ce]
InChIInChI=1S/C9H10O3S.Ce/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;/h2-7H,1,8H2;
InChIKeyCKFFZOBJLPREIT-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.58
Rot. Bonds4

About cerium;prop-2-enyl benzenesulfonate

cerium;prop-2-enyl benzenesulfonate (PubChem CID 174496226) has the molecular formula C9H10CeO3S and a molecular weight of 338.36 g/mol. Its IUPAC name is cerium;prop-2-enyl benzenesulfonate.

Molecular Properties

Compound Namecerium;prop-2-enyl benzenesulfonate
PubChem CID174496226
Molecular FormulaC9H10CeO3S
Molecular Weight338.36 g/mol
Exact Mass337.94
IUPAC Namecerium;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.[Ce]
InChIInChI=1S/C9H10O3S.Ce/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;/h2-7H,1,8H2;
InChIKeyCKFFZOBJLPREIT-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cerium;prop-2-enyl benzenesulfonate?
The IUPAC name of cerium;prop-2-enyl benzenesulfonate (CID 174496226) is cerium;prop-2-enyl benzenesulfonate.
What is the SMILES notation for cerium;prop-2-enyl benzenesulfonate?
The canonical SMILES for cerium;prop-2-enyl benzenesulfonate is C=CCOS(=O)(=O)c1ccccc1.[Ce].
What is the InChIKey of cerium;prop-2-enyl benzenesulfonate?
The InChIKey is CKFFZOBJLPREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.Ce/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;/h2-7H,1,8H2;.
What are the key properties of cerium;prop-2-enyl benzenesulfonate?
cerium;prop-2-enyl benzenesulfonate has a molecular weight of 338.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;prop-2-enyl benzenesulfonate is sourced from PubChem (CID 174496226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).