CID 67598338

C11H9F3N2NaO3S — CID 67598338

IUPAC—
SMILESCC(O)=C(C#N)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1.[Na]
InChIInChI=1S/C11H9F3N2O3S.Na/c1-7(17)10(6-15)20(18,19)16-9-4-2-8(3-5-9)11(12,13)14;/h2-5,16-17H,1H3;
InChIKeyZKTOARVUUVUXJU-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.38
Rot. Bonds3

About CID 67598338

CID 67598338 (PubChem CID 67598338) has the molecular formula C11H9F3N2NaO3S and a molecular weight of 329.26 g/mol.

Molecular Properties

Compound NameCID 67598338
PubChem CID67598338
Molecular FormulaC11H9F3N2NaO3S
Molecular Weight329.26 g/mol
Exact Mass329.02
IUPAC Name—
SMILESCC(O)=C(C#N)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1.[Na]
InChIInChI=1S/C11H9F3N2O3S.Na/c1-7(17)10(6-15)20(18,19)16-9-4-2-8(3-5-9)11(12,13)14;/h2-5,16-17H,1H3;
InChIKeyZKTOARVUUVUXJU-UHFFFAOYSA-N
XLogP2.38
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 67598338?
The IUPAC name of CID 67598338 (CID 67598338) is not available.
What is the SMILES notation for CID 67598338?
The canonical SMILES for CID 67598338 is CC(O)=C(C#N)S(=O)(=O)Nc1ccc(C(F)(F)F)cc1.[Na].
What is the InChIKey of CID 67598338?
The InChIKey is ZKTOARVUUVUXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S.Na/c1-7(17)10(6-15)20(18,19)16-9-4-2-8(3-5-9)11(12,13)14;/h2-5,16-17H,1H3;.
What are the key properties of CID 67598338?
CID 67598338 has a molecular weight of 329.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67598338 is sourced from PubChem (CID 67598338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).