3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride

C7H4BrCl2FO2S — CID 162727820

IUPAC3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(Br)c(F)c1S(=O)(=O)Cl
InChIInChI=1S/C7H4BrCl2FO2S/c1-3-5(9)2-4(8)6(11)7(3)14(10,12)13/h2H,1H3
InChIKeyWUUYPGVUBOQIFT-UHFFFAOYSA-N
MW321.98 g/mol
LogP3.48
Rot. Bonds1

About 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride

3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride (PubChem CID 162727820) has the molecular formula C7H4BrCl2FO2S and a molecular weight of 321.98 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride
PubChem CID162727820
Molecular FormulaC7H4BrCl2FO2S
Molecular Weight321.98 g/mol
Exact Mass319.85
IUPAC Name3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(Br)c(F)c1S(=O)(=O)Cl
InChIInChI=1S/C7H4BrCl2FO2S/c1-3-5(9)2-4(8)6(11)7(3)14(10,12)13/h2H,1H3
InChIKeyWUUYPGVUBOQIFT-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride (CID 162727820) is 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride is Cc1c(Cl)cc(Br)c(F)c1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride?
The InChIKey is WUUYPGVUBOQIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrCl2FO2S/c1-3-5(9)2-4(8)6(11)7(3)14(10,12)13/h2H,1H3.
What are the key properties of 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride?
3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride has a molecular weight of 321.98 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-fluoro-6-methylbenzenesulfonyl chloride is sourced from PubChem (CID 162727820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).