5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride

C8H4BrCl2FO3S — CID 90044805

IUPAC5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)c(F)c1C(=O)Cl
InChIInChI=1S/C8H4BrCl2FO3S/c1-3-4(9)2-5(16(11,14)15)7(12)6(3)8(10)13/h2H,1H3
InChIKeyNAZUTRFFBASGDN-UHFFFAOYSA-N
MW349.99 g/mol
LogP3.20
Rot. Bonds2

About 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride

5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride (PubChem CID 90044805) has the molecular formula C8H4BrCl2FO3S and a molecular weight of 349.99 g/mol. Its IUPAC name is 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride.

Molecular Properties

Compound Name5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride
PubChem CID90044805
Molecular FormulaC8H4BrCl2FO3S
Molecular Weight349.99 g/mol
Exact Mass347.84
IUPAC Name5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride
SMILESCc1c(Br)cc(S(=O)(=O)Cl)c(F)c1C(=O)Cl
InChIInChI=1S/C8H4BrCl2FO3S/c1-3-4(9)2-5(16(11,14)15)7(12)6(3)8(10)13/h2H,1H3
InChIKeyNAZUTRFFBASGDN-UHFFFAOYSA-N
XLogP3.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.99
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride?
The IUPAC name of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride (CID 90044805) is 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride.
What is the SMILES notation for 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride?
The canonical SMILES for 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride is Cc1c(Br)cc(S(=O)(=O)Cl)c(F)c1C(=O)Cl.
What is the InChIKey of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride?
The InChIKey is NAZUTRFFBASGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2FO3S/c1-3-4(9)2-5(16(11,14)15)7(12)6(3)8(10)13/h2H,1H3.
What are the key properties of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride?
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride has a molecular weight of 349.99 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoyl chloride is sourced from PubChem (CID 90044805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).