1-bromo-3-iodo-2-methylsulfonylbenzene

C7H6BrIO2S — CID 175837376

IUPAC1-bromo-3-iodo-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1c(Br)cccc1I
InChIInChI=1S/C7H6BrIO2S/c1-12(10,11)7-5(8)3-2-4-6(7)9/h2-4H,1H3
InChIKeyMBQXTXKRSZYPKQ-UHFFFAOYSA-N
MW361.00 g/mol
LogP2.46
Rot. Bonds1

About 1-bromo-3-iodo-2-methylsulfonylbenzene

1-bromo-3-iodo-2-methylsulfonylbenzene (PubChem CID 175837376) has the molecular formula C7H6BrIO2S and a molecular weight of 361.00 g/mol. Its IUPAC name is 1-bromo-3-iodo-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-3-iodo-2-methylsulfonylbenzene
PubChem CID175837376
Molecular FormulaC7H6BrIO2S
Molecular Weight361.00 g/mol
Exact Mass359.83
IUPAC Name1-bromo-3-iodo-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1c(Br)cccc1I
InChIInChI=1S/C7H6BrIO2S/c1-12(10,11)7-5(8)3-2-4-6(7)9/h2-4H,1H3
InChIKeyMBQXTXKRSZYPKQ-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.00
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-iodobenzenesulfonamide
CID 23151660
3-iodo-2-methylbenzenesulfonyl chloride
CID 112694305
azane;1-bromo-2-iodobenzene
CID 139491171
(2-bromo-6-iodophenyl)-trimethylsilane
CID 11279692
1,2-diiodo-4-methyl-3-methylsulfonylbenzene
CID 142152443
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
1-bromo-2-iodobenzene;molecular nitrogen
CID 155706234
2-(2,6-diiodophenyl)-1,3-diiodobenzene
CID 91384938
2-(2-bromo-6-iodophenyl)propan-2-ol
CID 175668409
2-(3-bromo-2-methylsulfonylanilino)-N-tert-butylacetamide
CID 22303972
ethane;2-fluoro-6-iodobenzenesulfonamide;2-iodo-6-methylbenzenesulfonamide;methane
CID 159623365
2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide
CID 130506038

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodo-2-methylsulfonylbenzene?
The IUPAC name of 1-bromo-3-iodo-2-methylsulfonylbenzene (CID 175837376) is 1-bromo-3-iodo-2-methylsulfonylbenzene.
What is the SMILES notation for 1-bromo-3-iodo-2-methylsulfonylbenzene?
The canonical SMILES for 1-bromo-3-iodo-2-methylsulfonylbenzene is CS(=O)(=O)c1c(Br)cccc1I.
What is the InChIKey of 1-bromo-3-iodo-2-methylsulfonylbenzene?
The InChIKey is MBQXTXKRSZYPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIO2S/c1-12(10,11)7-5(8)3-2-4-6(7)9/h2-4H,1H3.
What are the key properties of 1-bromo-3-iodo-2-methylsulfonylbenzene?
1-bromo-3-iodo-2-methylsulfonylbenzene has a molecular weight of 361.00 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodo-2-methylsulfonylbenzene is sourced from PubChem (CID 175837376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).