[(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate

C11H12F3NO5S — CID 18674538

IUPAC[(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate
SMILESCOc1ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc1OC
InChIInChI=1S/C11H12F3NO5S/c1-18-8-5-4-7(6-9(8)19-2)10(11(12,13)14)15-20-21(3,16)17/h4-6H,1-3H3/b15-10-
InChIKeyUNDUBSFFCCNNOH-GDNBJRDFSA-N
MW327.28 g/mol
LogP1.95
Rot. Bonds5

About [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate

[(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate (PubChem CID 18674538) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate
PubChem CID18674538
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name[(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate
SMILESCOc1ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc1OC
InChIInChI=1S/C11H12F3NO5S/c1-18-8-5-4-7(6-9(8)19-2)10(11(12,13)14)15-20-21(3,16)17/h4-6H,1-3H3/b15-10-
InChIKeyUNDUBSFFCCNNOH-GDNBJRDFSA-N
XLogP1.95
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
The IUPAC name of [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate (CID 18674538) is [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate.
What is the SMILES notation for [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
The canonical SMILES for [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate is COc1ccc(/C(=N/OS(C)(=O)=O)C(F)(F)F)cc1OC.
What is the InChIKey of [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
The InChIKey is UNDUBSFFCCNNOH-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-18-8-5-4-7(6-9(8)19-2)10(11(12,13)14)15-20-21(3,16)17/h4-6H,1-3H3/b15-10-.
What are the key properties of [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate?
[(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate has a molecular weight of 327.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethylidene]amino] methanesulfonate is sourced from PubChem (CID 18674538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).