1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene

C8H6ClF3OS — CID 14897612

IUPAC1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene
SMILESFC(F)(F)SOCc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClF3OS/c9-7-3-1-6(2-4-7)5-13-14-8(10,11)12/h1-4H,5H2
InChIKeyBZYCXYRPRMSGOT-UHFFFAOYSA-N
MW242.65 g/mol
LogP4.02
Rot. Bonds3

About 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene

1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene (PubChem CID 14897612) has the molecular formula C8H6ClF3OS and a molecular weight of 242.65 g/mol. Its IUPAC name is 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene
PubChem CID14897612
Molecular FormulaC8H6ClF3OS
Molecular Weight242.65 g/mol
Exact Mass241.98
IUPAC Name1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene
SMILESFC(F)(F)SOCc1ccc(Cl)cc1
InChIInChI=1S/C8H6ClF3OS/c9-7-3-1-6(2-4-7)5-13-14-8(10,11)12/h1-4H,5H2
InChIKeyBZYCXYRPRMSGOT-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.65
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene?
The IUPAC name of 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene (CID 14897612) is 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene?
The canonical SMILES for 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene is FC(F)(F)SOCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene?
The InChIKey is BZYCXYRPRMSGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3OS/c9-7-3-1-6(2-4-7)5-13-14-8(10,11)12/h1-4H,5H2.
What are the key properties of 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene?
1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene has a molecular weight of 242.65 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(trifluoromethylsulfanyloxymethyl)benzene is sourced from PubChem (CID 14897612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).