2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride

C6H2BrClFIO2S — CID 171001525

IUPAC2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(I)c(F)cc1Br
InChIInChI=1S/C6H2BrClFIO2S/c7-3-1-4(9)5(10)2-6(3)13(8,11)12/h1-2H
InChIKeyNXEOEIWLHRIANL-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.12
Rot. Bonds1

About 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride

2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride (PubChem CID 171001525) has the molecular formula C6H2BrClFIO2S and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride
PubChem CID171001525
Molecular FormulaC6H2BrClFIO2S
Molecular Weight399.41 g/mol
Exact Mass397.77
IUPAC Name2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(I)c(F)cc1Br
InChIInChI=1S/C6H2BrClFIO2S/c7-3-1-4(9)5(10)2-6(3)13(8,11)12/h1-2H
InChIKeyNXEOEIWLHRIANL-UHFFFAOYSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-iodo-4-methylbenzenesulfonyl chloride
CID 171000953
2-bromo-4-iodo-5-methylbenzenesulfonyl chloride
CID 171000930
4-bromo-5-chloro-2-fluorobenzenesulfonyl chloride
CID 50998068
5-acetamido-2-bromo-4-fluorobenzenesulfonyl chloride
CID 13488965
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
5-bromo-4-chloro-2-fluorobenzenesulfonyl chloride
CID 56604734
2,4-dibromo-5-methylbenzenesulfonyl chloride
CID 171002124
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
1-bromo-2-(chloromethyl)-5-fluoro-4-iodobenzene
CID 131331859
3-bromo-2,5-difluorobenzenesulfonyl chloride
CID 54379847
2-bromo-5-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 104830358

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride (CID 171001525) is 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride is O=S(=O)(Cl)c1cc(I)c(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride?
The InChIKey is NXEOEIWLHRIANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClFIO2S/c7-3-1-4(9)5(10)2-6(3)13(8,11)12/h1-2H.
What are the key properties of 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride?
2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride has a molecular weight of 399.41 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-5-iodobenzenesulfonyl chloride is sourced from PubChem (CID 171001525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).