[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate

C10H10F3NO3S — CID 58078968

IUPAC[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
SMILESCc1ccc(C(=NOS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3S/c1-7-3-5-8(6-4-7)9(10(11,12)13)14-17-18(2,15)16/h3-6H,1-2H3
InChIKeyHKTJEXSBIFCXSX-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.24
Rot. Bonds3

About [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate

[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate (PubChem CID 58078968) has the molecular formula C10H10F3NO3S and a molecular weight of 281.26 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
PubChem CID58078968
Molecular FormulaC10H10F3NO3S
Molecular Weight281.26 g/mol
Exact Mass281.03
IUPAC Name[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate
SMILESCc1ccc(C(=NOS(C)(=O)=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO3S/c1-7-3-5-8(6-4-7)9(10(11,12)13)14-17-18(2,15)16/h3-6H,1-2H3
InChIKeyHKTJEXSBIFCXSX-UHFFFAOYSA-N
XLogP2.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.24
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'}

Analyze [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate (CID 58078968) is [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate is Cc1ccc(C(=NOS(C)(=O)=O)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
The InChIKey is HKTJEXSBIFCXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c1-7-3-5-8(6-4-7)9(10(11,12)13)14-17-18(2,15)16/h3-6H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate?
[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate has a molecular weight of 281.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] methanesulfonate is sourced from PubChem (CID 58078968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).