CID 153400922

C8H12F3N2NaO4S — CID 153400922

IUPAC—
SMILESO=C1NC2CC[C@@H](COC(F)(F)F)N1C2.[Na+].[O-]SO
InChIInChI=1S/C8H11F3N2O2.Na.H2O2S/c9-8(10,11)15-4-6-2-1-5-3-13(6)7(14)12-5;;1-3-2/h5-6H,1-4H2,(H,12,14);;1-2H/q;+1;/p-1/t5?,6-;;/m0../s1
InChIKeyMGFASRRJWZPMNR-ALWJINAOSA-M
MW312.25 g/mol
LogP-1.59
Rot. Bonds2

About CID 153400922

CID 153400922 (PubChem CID 153400922) has the molecular formula C8H12F3N2NaO4S and a molecular weight of 312.25 g/mol.

Molecular Properties

Compound NameCID 153400922
PubChem CID153400922
Molecular FormulaC8H12F3N2NaO4S
Molecular Weight312.25 g/mol
Exact Mass312.04
IUPAC Name—
SMILESO=C1NC2CC[C@@H](COC(F)(F)F)N1C2.[Na+].[O-]SO
InChIInChI=1S/C8H11F3N2O2.Na.H2O2S/c9-8(10,11)15-4-6-2-1-5-3-13(6)7(14)12-5;;1-3-2/h5-6H,1-4H2,(H,12,14);;1-2H/q;+1;/p-1/t5?,6-;;/m0../s1
InChIKeyMGFASRRJWZPMNR-ALWJINAOSA-M
XLogP-1.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153400922?
The IUPAC name of CID 153400922 (CID 153400922) is not available.
What is the SMILES notation for CID 153400922?
The canonical SMILES for CID 153400922 is O=C1NC2CC[C@@H](COC(F)(F)F)N1C2.[Na+].[O-]SO.
What is the InChIKey of CID 153400922?
The InChIKey is MGFASRRJWZPMNR-ALWJINAOSA-M. The full InChI is InChI=1S/C8H11F3N2O2.Na.H2O2S/c9-8(10,11)15-4-6-2-1-5-3-13(6)7(14)12-5;;1-3-2/h5-6H,1-4H2,(H,12,14);;1-2H/q;+1;/p-1/t5?,6-;;/m0../s1.
What are the key properties of CID 153400922?
CID 153400922 has a molecular weight of 312.25 g/mol, XLogP of -1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153400922 is sourced from PubChem (CID 153400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).