[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate

C13H10F3NO3S — CID 87123711

IUPAC[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(/c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C13H10F3NO3S/c1-21(18,19)20-17-12(13(14,15)16)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3/b17-12-
InChIKeyKHLSXFFUEVVKBK-ATVHPVEESA-N
MW317.29 g/mol
LogP3.08
Rot. Bonds3

About [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate

[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate (PubChem CID 87123711) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate
PubChem CID87123711
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate
SMILESCS(=O)(=O)O/N=C(/c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C13H10F3NO3S/c1-21(18,19)20-17-12(13(14,15)16)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3/b17-12-
InChIKeyKHLSXFFUEVVKBK-ATVHPVEESA-N
XLogP3.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.08
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)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate?
The IUPAC name of [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate (CID 87123711) is [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate.
What is the SMILES notation for [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate?
The canonical SMILES for [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate is CS(=O)(=O)O/N=C(/c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate?
The InChIKey is KHLSXFFUEVVKBK-ATVHPVEESA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-21(18,19)20-17-12(13(14,15)16)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3/b17-12-.
What are the key properties of [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate?
[(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate has a molecular weight of 317.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,2,2-trifluoro-1-naphthalen-1-ylethylidene)amino] methanesulfonate is sourced from PubChem (CID 87123711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).