CID 59870249

C16H16F3IO3S-2 — CID 59870249

IUPAC—
SMILESCCc1ccc([I-](F)(c2ccc(C)cc2)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H17F3IO3S/c1-3-13-6-10-15(11-7-13)20(19,16(17,18)24(21,22)23)14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3,(H,21,22,23)/q-1/p-1
InChIKeyQPOFBHJWOACVPZ-UHFFFAOYSA-M
MW472.27 g/mol
LogP0.74
Rot. Bonds5

About CID 59870249

CID 59870249 (PubChem CID 59870249) has the molecular formula C16H16F3IO3S-2 and a molecular weight of 472.27 g/mol.

Molecular Properties

Compound NameCID 59870249
PubChem CID59870249
Molecular FormulaC16H16F3IO3S-2
Molecular Weight472.27 g/mol
Exact Mass471.98
IUPAC Name—
SMILESCCc1ccc([I-](F)(c2ccc(C)cc2)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H17F3IO3S/c1-3-13-6-10-15(11-7-13)20(19,16(17,18)24(21,22)23)14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3,(H,21,22,23)/q-1/p-1
InChIKeyQPOFBHJWOACVPZ-UHFFFAOYSA-M
XLogP0.74
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59870249?
The IUPAC name of CID 59870249 (CID 59870249) is not available.
What is the SMILES notation for CID 59870249?
The canonical SMILES for CID 59870249 is CCc1ccc([I-](F)(c2ccc(C)cc2)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of CID 59870249?
The InChIKey is QPOFBHJWOACVPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17F3IO3S/c1-3-13-6-10-15(11-7-13)20(19,16(17,18)24(21,22)23)14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3,(H,21,22,23)/q-1/p-1.
What are the key properties of CID 59870249?
CID 59870249 has a molecular weight of 472.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59870249 is sourced from PubChem (CID 59870249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).