3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid

C7H5BrClIO3S — CID 154251985

IUPAC3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid
SMILESCc1c(Cl)cc(S(=O)(=O)O)c(I)c1Br
InChIInChI=1S/C7H5BrClIO3S/c1-3-4(9)2-5(14(11,12)13)7(10)6(3)8/h2H,1H3,(H,11,12,13)
InChIKeyVVQMTXBXCQOCJG-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.26
Rot. Bonds1

About 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid

3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid (PubChem CID 154251985) has the molecular formula C7H5BrClIO3S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid
PubChem CID154251985
Molecular FormulaC7H5BrClIO3S
Molecular Weight411.44 g/mol
Exact Mass409.79
IUPAC Name3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid
SMILESCc1c(Cl)cc(S(=O)(=O)O)c(I)c1Br
InChIInChI=1S/C7H5BrClIO3S/c1-3-4(9)2-5(14(11,12)13)7(10)6(3)8/h2H,1H3,(H,11,12,13)
InChIKeyVVQMTXBXCQOCJG-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(Bromo-fluoro-iodomethyl)-3-chlorobenzenesulfonic acid
CID 153705839
2,5-Dibromo-3-chloro-4-methylbenzenesulfonic acid
CID 54119440
3-Bromo-5-chloro-4-methylbenzenesulfonic acid
CID 54235186
3-Bromo-5-chloro-4-methylbenzenesulfonyl chloride
CID 170565395
3-Bromo-5-chloro-4-methylbenzenesulfonamide
CID 171001921

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid?
The IUPAC name of 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid (CID 154251985) is 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid is Cc1c(Cl)cc(S(=O)(=O)O)c(I)c1Br.
What is the InChIKey of 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid?
The InChIKey is VVQMTXBXCQOCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClIO3S/c1-3-4(9)2-5(14(11,12)13)7(10)6(3)8/h2H,1H3,(H,11,12,13).
What are the key properties of 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid?
3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid has a molecular weight of 411.44 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-iodo-4-methylbenzenesulfonic acid is sourced from PubChem (CID 154251985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).