3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride

C13H8BrCl2FO3S — CID 43154930

IUPAC3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCc2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrCl2FO3S/c14-11-6-10(21(16,18)19)3-4-13(11)20-7-8-1-2-9(17)5-12(8)15/h1-6H,7H2
InChIKeyZUAJBGRHRALWCF-UHFFFAOYSA-N
MW414.08 g/mol
LogP4.75
Rot. Bonds4

About 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride

3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride (PubChem CID 43154930) has the molecular formula C13H8BrCl2FO3S and a molecular weight of 414.08 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride
PubChem CID43154930
Molecular FormulaC13H8BrCl2FO3S
Molecular Weight414.08 g/mol
Exact Mass411.87
IUPAC Name3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCc2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrCl2FO3S/c14-11-6-10(21(16,18)19)3-4-13(11)20-7-8-1-2-9(17)5-12(8)15/h1-6H,7H2
InChIKeyZUAJBGRHRALWCF-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride (CID 43154930) is 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OCc2ccc(F)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride?
The InChIKey is ZUAJBGRHRALWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FO3S/c14-11-6-10(21(16,18)19)3-4-13(11)20-7-8-1-2-9(17)5-12(8)15/h1-6H,7H2.
What are the key properties of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride?
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride has a molecular weight of 414.08 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 43154930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).