1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride

C8H4BrCl2F3O2S — CID 114827545

IUPAC1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(c1ccc(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H4BrCl2F3O2S/c9-5-3-4(1-2-6(5)10)7(8(12,13)14)17(11,15)16/h1-3,7H
InChIKeyOKKLNPCDAMOUBX-UHFFFAOYSA-N
MW371.99 g/mol
LogP4.27
Rot. Bonds2

About 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride

1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 114827545) has the molecular formula C8H4BrCl2F3O2S and a molecular weight of 371.99 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride
PubChem CID114827545
Molecular FormulaC8H4BrCl2F3O2S
Molecular Weight371.99 g/mol
Exact Mass369.84
IUPAC Name1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(c1ccc(Cl)c(Br)c1)C(F)(F)F
InChIInChI=1S/C8H4BrCl2F3O2S/c9-5-3-4(1-2-6(5)10)7(8(12,13)14)17(11,15)16/h1-3,7H
InChIKeyOKKLNPCDAMOUBX-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.99
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride (CID 114827545) is 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride is O=S(=O)(Cl)C(c1ccc(Cl)c(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is OKKLNPCDAMOUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2F3O2S/c9-5-3-4(1-2-6(5)10)7(8(12,13)14)17(11,15)16/h1-3,7H.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride?
1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 371.99 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 114827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).