CID 172984787

C15H10Cl3F3N2O3S — CID 172984787

IUPAC—
SMILESFC(F)(F)c1ccc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl.N=S(=O)=O
InChIInChI=1S/C15H9Cl3F3NO.HNO2S/c16-11-3-4-13(15(19,20)21)10(5-11)7-22-23-8-9-1-2-12(17)6-14(9)18;1-4(2)3/h1-7H,8H2;1H/b22-7+;
InChIKeyQCZFQKLARFCSDH-MBWSCOTQSA-N
MW461.68 g/mol
LogP5.84
Rot. Bonds4

About CID 172984787

CID 172984787 (PubChem CID 172984787) has the molecular formula C15H10Cl3F3N2O3S and a molecular weight of 461.68 g/mol.

Molecular Properties

Compound NameCID 172984787
PubChem CID172984787
Molecular FormulaC15H10Cl3F3N2O3S
Molecular Weight461.68 g/mol
Exact Mass459.94
IUPAC Name—
SMILESFC(F)(F)c1ccc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl.N=S(=O)=O
InChIInChI=1S/C15H9Cl3F3NO.HNO2S/c16-11-3-4-13(15(19,20)21)10(5-11)7-22-23-8-9-1-2-12(17)6-14(9)18;1-4(2)3/h1-7H,8H2;1H/b22-7+;
InChIKeyQCZFQKLARFCSDH-MBWSCOTQSA-N
XLogP5.84
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172984787?
The IUPAC name of CID 172984787 (CID 172984787) is not available.
What is the SMILES notation for CID 172984787?
The canonical SMILES for CID 172984787 is FC(F)(F)c1ccc(Cl)cc1/C=N/OCc1ccc(Cl)cc1Cl.N=S(=O)=O.
What is the InChIKey of CID 172984787?
The InChIKey is QCZFQKLARFCSDH-MBWSCOTQSA-N. The full InChI is InChI=1S/C15H9Cl3F3NO.HNO2S/c16-11-3-4-13(15(19,20)21)10(5-11)7-22-23-8-9-1-2-12(17)6-14(9)18;1-4(2)3/h1-7H,8H2;1H/b22-7+;.
What are the key properties of CID 172984787?
CID 172984787 has a molecular weight of 461.68 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172984787 is sourced from PubChem (CID 172984787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).