CID 162559309

C14H17F3N3O3S+ — CID 162559309

IUPAC—
SMILESCO[S+](=O)(Nc1c(C)nn(C)c1C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N3O3S/c1-9-13(10(2)20(3)18-9)19-24(21,22-4)12-7-5-11(6-8-12)23-14(15,16)17/h5-8H,1-4H3,(H,19,21)/q+1
InChIKeyHANKKXUMDROSIM-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.38
Rot. Bonds5

About CID 162559309

CID 162559309 (PubChem CID 162559309) has the molecular formula C14H17F3N3O3S+ and a molecular weight of 364.37 g/mol.

Molecular Properties

Compound NameCID 162559309
PubChem CID162559309
Molecular FormulaC14H17F3N3O3S+
Molecular Weight364.37 g/mol
Exact Mass364.09
IUPAC Name—
SMILESCO[S+](=O)(Nc1c(C)nn(C)c1C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N3O3S/c1-9-13(10(2)20(3)18-9)19-24(21,22-4)12-7-5-11(6-8-12)23-14(15,16)17/h5-8H,1-4H3,(H,19,21)/q+1
InChIKeyHANKKXUMDROSIM-UHFFFAOYSA-N
XLogP3.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162559309?
The IUPAC name of CID 162559309 (CID 162559309) is not available.
What is the SMILES notation for CID 162559309?
The canonical SMILES for CID 162559309 is CO[S+](=O)(Nc1c(C)nn(C)c1C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of CID 162559309?
The InChIKey is HANKKXUMDROSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N3O3S/c1-9-13(10(2)20(3)18-9)19-24(21,22-4)12-7-5-11(6-8-12)23-14(15,16)17/h5-8H,1-4H3,(H,19,21)/q+1.
What are the key properties of CID 162559309?
CID 162559309 has a molecular weight of 364.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162559309 is sourced from PubChem (CID 162559309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).