2-bromo-3-chloro-4-methylbenzenesulfonyl iodide

C7H5BrClIO2S — CID 154173490

IUPAC2-bromo-3-chloro-4-methylbenzenesulfonyl iodide
SMILESCc1ccc(S(=O)(=O)I)c(Br)c1Cl
InChIInChI=1S/C7H5BrClIO2S/c1-4-2-3-5(13(10,11)12)6(8)7(4)9/h2-3H,1H3
InChIKeyMEZFQICOVFZJQN-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.53
Rot. Bonds1

About 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide

2-bromo-3-chloro-4-methylbenzenesulfonyl iodide (PubChem CID 154173490) has the molecular formula C7H5BrClIO2S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide.

Molecular Properties

Compound Name2-bromo-3-chloro-4-methylbenzenesulfonyl iodide
PubChem CID154173490
Molecular FormulaC7H5BrClIO2S
Molecular Weight395.44 g/mol
Exact Mass393.79
IUPAC Name2-bromo-3-chloro-4-methylbenzenesulfonyl iodide
SMILESCc1ccc(S(=O)(=O)I)c(Br)c1Cl
InChIInChI=1S/C7H5BrClIO2S/c1-4-2-3-5(13(10,11)12)6(8)7(4)9/h2-3H,1H3
InChIKeyMEZFQICOVFZJQN-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.53
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-Bromo-4-methylbenzene-1-sulfonyl chloride
CID 13394535
4-Bromo-3-chloro-2-methylbenzene-1-sulfonyl chloride
CID 50998046
2-Bromo-4-(chloromethyl)benzenesulfonyl chloride
CID 177800418
4-Bromo-3-chloro-2-(fluoromethyl)benzenesulfinate
CID 57254843
4-Bromo-3-chloro-2-methylbenzenesulfonamide
CID 50998107
2,5-Dibromo-3-chloro-4-methylbenzenesulfonic acid
CID 54119440
2,6-Dibromo-3-chloro-4-methylbenzenesulfonic acid
CID 88432767
2-Bromo-3-chloro-4-methylbenzenesulfonic acid
CID 88434584
2-Bromo-4-methylbenzenesulfonyl iodide
CID 154434082
4-(Azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide
CID 154444287
(3-Bromo-2-chlorophenyl)methanesulfinate
CID 174512079
2-Bromo-5-chloro-4-methylbenzenesulfonamide
CID 50876692

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide?
The IUPAC name of 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide (CID 154173490) is 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide.
What is the SMILES notation for 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide?
The canonical SMILES for 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide is Cc1ccc(S(=O)(=O)I)c(Br)c1Cl.
What is the InChIKey of 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide?
The InChIKey is MEZFQICOVFZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClIO2S/c1-4-2-3-5(13(10,11)12)6(8)7(4)9/h2-3H,1H3.
What are the key properties of 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide?
2-bromo-3-chloro-4-methylbenzenesulfonyl iodide has a molecular weight of 395.44 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-4-methylbenzenesulfonyl iodide is sourced from PubChem (CID 154173490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).