4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride

C13H8BrClF2O3S — CID 81264837

IUPAC4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(F)c(OCc2ccccc2Br)c(F)c1
InChIInChI=1S/C13H8BrClF2O3S/c14-10-4-2-1-3-8(10)7-20-13-11(16)5-9(6-12(13)17)21(15,18)19/h1-6H,7H2
InChIKeyGWJRMYFEXRKUQM-UHFFFAOYSA-N
MW397.62 g/mol
LogP4.23
Rot. Bonds4

About 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride

4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride (PubChem CID 81264837) has the molecular formula C13H8BrClF2O3S and a molecular weight of 397.62 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride
PubChem CID81264837
Molecular FormulaC13H8BrClF2O3S
Molecular Weight397.62 g/mol
Exact Mass395.90
IUPAC Name4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(F)c(OCc2ccccc2Br)c(F)c1
InChIInChI=1S/C13H8BrClF2O3S/c14-10-4-2-1-3-8(10)7-20-13-11(16)5-9(6-12(13)17)21(15,18)19/h1-6H,7H2
InChIKeyGWJRMYFEXRKUQM-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride (CID 81264837) is 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride is O=S(=O)(Cl)c1cc(F)c(OCc2ccccc2Br)c(F)c1.
What is the InChIKey of 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
The InChIKey is GWJRMYFEXRKUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2O3S/c14-10-4-2-1-3-8(10)7-20-13-11(16)5-9(6-12(13)17)21(15,18)19/h1-6H,7H2.
What are the key properties of 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride?
4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride has a molecular weight of 397.62 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methoxy]-3,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 81264837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).