[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate

C9H6ClF5O3S — CID 118361867

IUPAC[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(CF)c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF5O3S/c10-6-3-5(1-2-7(6)12)8(4-11)18-19(16,17)9(13,14)15/h1-3,8H,4H2
InChIKeyUMSCALUWDGJRLM-UHFFFAOYSA-N
MW324.65 g/mol
LogP3.36
Rot. Bonds4

About [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate

[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate (PubChem CID 118361867) has the molecular formula C9H6ClF5O3S and a molecular weight of 324.65 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
PubChem CID118361867
Molecular FormulaC9H6ClF5O3S
Molecular Weight324.65 g/mol
Exact Mass323.96
IUPAC Name[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(CF)c1ccc(F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF5O3S/c10-6-3-5(1-2-7(6)12)8(4-11)18-19(16,17)9(13,14)15/h1-3,8H,4H2
InChIKeyUMSCALUWDGJRLM-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.65
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 130178989
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(1S)-1-(3-chloro-4-fluorophenyl)-3-fluoropropan-1-amine
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2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
3-amino-3-(3-chloro-4-fluorophenyl)propan-1-ol
CID 64814499
2-(3-chloro-4-fluorophenyl)-2-ethoxyethanamine
CID 81155936
2-(3-chloro-4-fluorophenyl)-2-hydroxy-1-phenylethanone
CID 18701482
1-(3-chloro-4-fluorophenyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
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2-amino-2-(3-chloro-4-fluorophenyl)ethanol
CID 3564183

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate (CID 118361867) is [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate is O=S(=O)(OC(CF)c1ccc(F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
The InChIKey is UMSCALUWDGJRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5O3S/c10-6-3-5(1-2-7(6)12)8(4-11)18-19(16,17)9(13,14)15/h1-3,8H,4H2.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate?
[1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate has a molecular weight of 324.65 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-2-fluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 118361867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).