CID 134846215

C15H12F3IO3S — CID 134846215

IUPAC—
SMILES[CH]I([CH])(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12F3IO3S/c1-19(2,13-9-5-3-6-10-13,14-11-7-4-8-12-14)22-23(20,21)15(16,17)18/h1-12H
InChIKeyFRCYQLJAPKMARL-UHFFFAOYSA-N
MW456.22 g/mol
LogP4.42
Rot. Bonds4

About CID 134846215

CID 134846215 (PubChem CID 134846215) has the molecular formula C15H12F3IO3S and a molecular weight of 456.22 g/mol.

Molecular Properties

Compound NameCID 134846215
PubChem CID134846215
Molecular FormulaC15H12F3IO3S
Molecular Weight456.22 g/mol
Exact Mass455.95
IUPAC Name—
SMILES[CH]I([CH])(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12F3IO3S/c1-19(2,13-9-5-3-6-10-13,14-11-7-4-8-12-14)22-23(20,21)15(16,17)18/h1-12H
InChIKeyFRCYQLJAPKMARL-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.22
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134846215?
The IUPAC name of CID 134846215 (CID 134846215) is not available.
What is the SMILES notation for CID 134846215?
The canonical SMILES for CID 134846215 is [CH]I([CH])(OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 134846215?
The InChIKey is FRCYQLJAPKMARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3IO3S/c1-19(2,13-9-5-3-6-10-13,14-11-7-4-8-12-14)22-23(20,21)15(16,17)18/h1-12H.
What are the key properties of CID 134846215?
CID 134846215 has a molecular weight of 456.22 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134846215 is sourced from PubChem (CID 134846215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).