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

C7H6BrClO3S — CID 6426130

IUPAC3-bromo-4-chloro-5-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(Br)c1Cl
InChIInChI=1S/C7H6BrClO3S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3H,1H3,(H,10,11,12)
InChIKeyYIDNIUHMQKAVSJ-UHFFFAOYSA-N
MW285.55 g/mol
LogP2.66
Rot. Bonds1

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

3-bromo-4-chloro-5-methylbenzenesulfonic acid (PubChem CID 6426130) has the molecular formula C7H6BrClO3S and a molecular weight of 285.55 g/mol. Its IUPAC name is 3-bromo-4-chloro-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-4-chloro-5-methylbenzenesulfonic acid
PubChem CID6426130
Molecular FormulaC7H6BrClO3S
Molecular Weight285.55 g/mol
Exact Mass283.89
IUPAC Name3-bromo-4-chloro-5-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)cc(Br)c1Cl
InChIInChI=1S/C7H6BrClO3S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3H,1H3,(H,10,11,12)
InChIKeyYIDNIUHMQKAVSJ-UHFFFAOYSA-N
XLogP2.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-5-methylbenzenesulfonic acid?
The IUPAC name of 3-bromo-4-chloro-5-methylbenzenesulfonic acid (CID 6426130) is 3-bromo-4-chloro-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-bromo-4-chloro-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-bromo-4-chloro-5-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)cc(Br)c1Cl.
What is the InChIKey of 3-bromo-4-chloro-5-methylbenzenesulfonic acid?
The InChIKey is YIDNIUHMQKAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO3S/c1-4-2-5(13(10,11)12)3-6(8)7(4)9/h2-3H,1H3,(H,10,11,12).
What are the key properties of 3-bromo-4-chloro-5-methylbenzenesulfonic acid?
3-bromo-4-chloro-5-methylbenzenesulfonic acid has a molecular weight of 285.55 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-5-methylbenzenesulfonic acid is sourced from PubChem (CID 6426130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).