[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate

C11H12F3NO3S — CID 58325713

IUPAC[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate
SMILESCCOc1ccc(/C(=N/OS(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c1-3-17-9-6-4-8(5-7-9)10(11(12,13)14)15-18-19(2)16/h4-7H,3H2,1-2H3/b15-10-
InChIKeyPYSFRWUTDGXFSS-GDNBJRDFSA-N
MW295.28 g/mol
LogP2.66
Rot. Bonds5

About [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate

[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate (PubChem CID 58325713) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate.

Molecular Properties

Compound Name[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate
PubChem CID58325713
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate
SMILESCCOc1ccc(/C(=N/OS(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO3S/c1-3-17-9-6-4-8(5-7-9)10(11(12,13)14)15-18-19(2)16/h4-7H,3H2,1-2H3/b15-10-
InChIKeyPYSFRWUTDGXFSS-GDNBJRDFSA-N
XLogP2.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate?
The IUPAC name of [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate (CID 58325713) is [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate.
What is the SMILES notation for [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate?
The canonical SMILES for [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate is CCOc1ccc(/C(=N/OS(C)=O)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate?
The InChIKey is PYSFRWUTDGXFSS-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-3-17-9-6-4-8(5-7-9)10(11(12,13)14)15-18-19(2)16/h4-7H,3H2,1-2H3/b15-10-.
What are the key properties of [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate?
[(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate has a molecular weight of 295.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(4-ethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfinate is sourced from PubChem (CID 58325713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).