1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene

C7H2ClF5S — CID 118830455

IUPAC1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(Cl)c(F)c(SC(F)(F)F)c1
InChIInChI=1S/C7H2ClF5S/c8-4-1-3(9)2-5(6(4)10)14-7(11,12)13/h1-2H
InChIKeyNYALVMIKWOHJFU-UHFFFAOYSA-N
MW248.60 g/mol
LogP4.23
Rot. Bonds1

About 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene

1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene (PubChem CID 118830455) has the molecular formula C7H2ClF5S and a molecular weight of 248.60 g/mol. Its IUPAC name is 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene
PubChem CID118830455
Molecular FormulaC7H2ClF5S
Molecular Weight248.60 g/mol
Exact Mass247.95
IUPAC Name1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene
SMILESFc1cc(Cl)c(F)c(SC(F)(F)F)c1
InChIInChI=1S/C7H2ClF5S/c8-4-1-3(9)2-5(6(4)10)14-7(11,12)13/h1-2H
InChIKeyNYALVMIKWOHJFU-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.60
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene (CID 118830455) is 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene is Fc1cc(Cl)c(F)c(SC(F)(F)F)c1.
What is the InChIKey of 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is NYALVMIKWOHJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF5S/c8-4-1-3(9)2-5(6(4)10)14-7(11,12)13/h1-2H.
What are the key properties of 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene?
1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 248.60 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,5-difluoro-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 118830455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).