CID 172949428

C12H11Cl2F3N2O3S — CID 172949428

IUPAC—
SMILESC/C(=N\OCC=C(Cl)Cl)c1ccccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C12H10Cl2F3NO.HNO2S/c1-8(18-19-7-6-11(13)14)9-4-2-3-5-10(9)12(15,16)17;1-4(2)3/h2-6H,7H2,1H3;1H/b18-8+;
InChIKeyDGSQPGYUQDUEPV-JUIXXEQESA-N
MW391.20 g/mol
LogP4.39
Rot. Bonds4

About CID 172949428

CID 172949428 (PubChem CID 172949428) has the molecular formula C12H11Cl2F3N2O3S and a molecular weight of 391.20 g/mol.

Molecular Properties

Compound NameCID 172949428
PubChem CID172949428
Molecular FormulaC12H11Cl2F3N2O3S
Molecular Weight391.20 g/mol
Exact Mass389.98
IUPAC Name—
SMILESC/C(=N\OCC=C(Cl)Cl)c1ccccc1C(F)(F)F.N=S(=O)=O
InChIInChI=1S/C12H10Cl2F3NO.HNO2S/c1-8(18-19-7-6-11(13)14)9-4-2-3-5-10(9)12(15,16)17;1-4(2)3/h2-6H,7H2,1H3;1H/b18-8+;
InChIKeyDGSQPGYUQDUEPV-JUIXXEQESA-N
XLogP4.39
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172949428?
The IUPAC name of CID 172949428 (CID 172949428) is not available.
What is the SMILES notation for CID 172949428?
The canonical SMILES for CID 172949428 is C/C(=N\OCC=C(Cl)Cl)c1ccccc1C(F)(F)F.N=S(=O)=O.
What is the InChIKey of CID 172949428?
The InChIKey is DGSQPGYUQDUEPV-JUIXXEQESA-N. The full InChI is InChI=1S/C12H10Cl2F3NO.HNO2S/c1-8(18-19-7-6-11(13)14)9-4-2-3-5-10(9)12(15,16)17;1-4(2)3/h2-6H,7H2,1H3;1H/b18-8+;.
What are the key properties of CID 172949428?
CID 172949428 has a molecular weight of 391.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172949428 is sourced from PubChem (CID 172949428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).