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

C8H5Cl2F3S — CID 12815944

IUPAC1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(Cl)c(CCl)c1
InChIInChI=1S/C8H5Cl2F3S/c9-4-5-3-6(1-2-7(5)10)14-8(11,12)13/h1-3H,4H2
InChIKeyWEHJCJOLFVFMTD-UHFFFAOYSA-N
MW261.10 g/mol
LogP4.69
Rot. Bonds2

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

1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene (PubChem CID 12815944) has the molecular formula C8H5Cl2F3S and a molecular weight of 261.10 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene
PubChem CID12815944
Molecular FormulaC8H5Cl2F3S
Molecular Weight261.10 g/mol
Exact Mass259.94
IUPAC Name1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(Cl)c(CCl)c1
InChIInChI=1S/C8H5Cl2F3S/c9-4-5-3-6(1-2-7(5)10)14-8(11,12)13/h1-3H,4H2
InChIKeyWEHJCJOLFVFMTD-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene (CID 12815944) is 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccc(Cl)c(CCl)c1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is WEHJCJOLFVFMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3S/c9-4-5-3-6(1-2-7(5)10)14-8(11,12)13/h1-3H,4H2.
What are the key properties of 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene?
1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 261.10 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 12815944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).