5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride

C8H3BrClF6NO3S — CID 134683104

IUPAC5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnc(OC(F)(F)F)c(CBr)c1C(F)(F)F
InChIInChI=1S/C8H3BrClF6NO3S/c9-1-3-5(7(11,12)13)4(21(10,18)19)2-17-6(3)20-8(14,15)16/h2H,1H2
InChIKeyBQJZHGGPPLEFSC-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.82
Rot. Bonds3

About 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride

5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride (PubChem CID 134683104) has the molecular formula C8H3BrClF6NO3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride
PubChem CID134683104
Molecular FormulaC8H3BrClF6NO3S
Molecular Weight422.53 g/mol
Exact Mass420.86
IUPAC Name5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cnc(OC(F)(F)F)c(CBr)c1C(F)(F)F
InChIInChI=1S/C8H3BrClF6NO3S/c9-1-3-5(7(11,12)13)4(21(10,18)19)2-17-6(3)20-8(14,15)16/h2H,1H2
InChIKeyBQJZHGGPPLEFSC-UHFFFAOYSA-N
XLogP3.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride?
The IUPAC name of 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride (CID 134683104) is 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride.
What is the SMILES notation for 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride?
The canonical SMILES for 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride is O=S(=O)(Cl)c1cnc(OC(F)(F)F)c(CBr)c1C(F)(F)F.
What is the InChIKey of 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride?
The InChIKey is BQJZHGGPPLEFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF6NO3S/c9-1-3-5(7(11,12)13)4(21(10,18)19)2-17-6(3)20-8(14,15)16/h2H,1H2.
What are the key properties of 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride?
5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride has a molecular weight of 422.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-sulfonyl chloride is sourced from PubChem (CID 134683104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).