1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride

C7H4BrClF3NO2S — CID 114827502

IUPAC1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(c1cncc(Br)c1)C(F)(F)F
InChIInChI=1S/C7H4BrClF3NO2S/c8-5-1-4(2-13-3-5)6(7(10,11)12)16(9,14)15/h1-3,6H
InChIKeyYYYWUQDUKROZLQ-UHFFFAOYSA-N
MW338.53 g/mol
LogP3.02
Rot. Bonds2

About 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride

1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride (PubChem CID 114827502) has the molecular formula C7H4BrClF3NO2S and a molecular weight of 338.53 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride
PubChem CID114827502
Molecular FormulaC7H4BrClF3NO2S
Molecular Weight338.53 g/mol
Exact Mass336.88
IUPAC Name1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(c1cncc(Br)c1)C(F)(F)F
InChIInChI=1S/C7H4BrClF3NO2S/c8-5-1-4(2-13-3-5)6(7(10,11)12)16(9,14)15/h1-3,6H
InChIKeyYYYWUQDUKROZLQ-UHFFFAOYSA-N
XLogP3.02
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride (CID 114827502) is 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride is O=S(=O)(Cl)C(c1cncc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride?
The InChIKey is YYYWUQDUKROZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClF3NO2S/c8-5-1-4(2-13-3-5)6(7(10,11)12)16(9,14)15/h1-3,6H.
What are the key properties of 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride?
1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride has a molecular weight of 338.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanesulfonyl chloride is sourced from PubChem (CID 114827502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).