(3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride

C7H4BrCl2FO2S — CID 87086652

IUPAC(3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C7H4BrCl2FO2S/c8-5-1-2-6(11)4(7(5)9)3-14(10,12)13/h1-2H,3H2
InChIKeyZMCWDLCJEJIFOR-UHFFFAOYSA-N
MW321.98 g/mol
LogP3.31
Rot. Bonds2

About (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride

(3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride (PubChem CID 87086652) has the molecular formula C7H4BrCl2FO2S and a molecular weight of 321.98 g/mol. Its IUPAC name is (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride
PubChem CID87086652
Molecular FormulaC7H4BrCl2FO2S
Molecular Weight321.98 g/mol
Exact Mass319.85
IUPAC Name(3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride
SMILESO=S(=O)(Cl)Cc1c(F)ccc(Br)c1Cl
InChIInChI=1S/C7H4BrCl2FO2S/c8-5-1-2-6(11)4(7(5)9)3-14(10,12)13/h1-2H,3H2
InChIKeyZMCWDLCJEJIFOR-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 53.31
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-2-chloro-6-fluorophenyl)methanesulfonyl chloride?
The IUPAC name of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride (CID 87086652) is (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride.
What is the SMILES notation for (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride?
The canonical SMILES for (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride is O=S(=O)(Cl)Cc1c(F)ccc(Br)c1Cl.
What is the InChIKey of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride?
The InChIKey is ZMCWDLCJEJIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrCl2FO2S/c8-5-1-2-6(11)4(7(5)9)3-14(10,12)13/h1-2H,3H2.
What are the key properties of (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride?
(3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride has a molecular weight of 321.98 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chloro-6-fluorophenyl)methanesulfonyl chloride is sourced from PubChem (CID 87086652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).