4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene

C9H8ClF3OS — CID 54595439

IUPAC4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene
SMILESCOc1ccc(CCl)cc1SC(F)(F)F
InChIInChI=1S/C9H8ClF3OS/c1-14-7-3-2-6(5-10)4-8(7)15-9(11,12)13/h2-4H,5H2,1H3
InChIKeyNLKIAAIGKSLCQZ-UHFFFAOYSA-N
MW256.68 g/mol
LogP4.05
Rot. Bonds3

About 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene

4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene (PubChem CID 54595439) has the molecular formula C9H8ClF3OS and a molecular weight of 256.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene
PubChem CID54595439
Molecular FormulaC9H8ClF3OS
Molecular Weight256.68 g/mol
Exact Mass255.99
IUPAC Name4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene
SMILESCOc1ccc(CCl)cc1SC(F)(F)F
InChIInChI=1S/C9H8ClF3OS/c1-14-7-3-2-6(5-10)4-8(7)15-9(11,12)13/h2-4H,5H2,1H3
InChIKeyNLKIAAIGKSLCQZ-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene 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 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene (CID 54595439) is 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene is COc1ccc(CCl)cc1SC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is NLKIAAIGKSLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3OS/c1-14-7-3-2-6(5-10)4-8(7)15-9(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene?
4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 256.68 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-methoxy-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 54595439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).