2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride

C11H4BrCl2F3N2O2S — CID 139990215

IUPAC2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(-c2ncnc(C(F)F)c2Cl)c(F)cc1Br
InChIInChI=1S/C11H4BrCl2F3N2O2S/c12-5-2-6(15)4(1-7(5)22(14,20)21)9-8(13)10(11(16)17)19-3-18-9/h1-3,11H
InChIKeyLHCHBXFEVOLHAT-UHFFFAOYSA-N
MW436.04 g/mol
LogP4.56
Rot. Bonds3

About 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride

2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride (PubChem CID 139990215) has the molecular formula C11H4BrCl2F3N2O2S and a molecular weight of 436.04 g/mol. Its IUPAC name is 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride
PubChem CID139990215
Molecular FormulaC11H4BrCl2F3N2O2S
Molecular Weight436.04 g/mol
Exact Mass433.85
IUPAC Name2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(-c2ncnc(C(F)F)c2Cl)c(F)cc1Br
InChIInChI=1S/C11H4BrCl2F3N2O2S/c12-5-2-6(15)4(1-7(5)22(14,20)21)9-8(13)10(11(16)17)19-3-18-9/h1-3,11H
InChIKeyLHCHBXFEVOLHAT-UHFFFAOYSA-N
XLogP4.56
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride (CID 139990215) is 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride is O=S(=O)(Cl)c1cc(-c2ncnc(C(F)F)c2Cl)c(F)cc1Br.
What is the InChIKey of 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride?
The InChIKey is LHCHBXFEVOLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrCl2F3N2O2S/c12-5-2-6(15)4(1-7(5)22(14,20)21)9-8(13)10(11(16)17)19-3-18-9/h1-3,11H.
What are the key properties of 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride?
2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride has a molecular weight of 436.04 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 139990215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).