2-bromo-6-chloro-4-methylbenzenesulfonic acid

C7H6BrClO3S — CID 175522890

IUPAC2-bromo-6-chloro-4-methylbenzenesulfonic acid
SMILESCc1cc(Cl)c(S(=O)(=O)O)c(Br)c1
InChIInChI=1S/C7H6BrClO3S/c1-4-2-5(8)7(6(9)3-4)13(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKeyRODUMDFUPGYMSQ-UHFFFAOYSA-N
MW285.55 g/mol
LogP2.66
Rot. Bonds1

About 2-bromo-6-chloro-4-methylbenzenesulfonic acid

2-bromo-6-chloro-4-methylbenzenesulfonic acid (PubChem CID 175522890) has the molecular formula C7H6BrClO3S and a molecular weight of 285.55 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-bromo-6-chloro-4-methylbenzenesulfonic acid
PubChem CID175522890
Molecular FormulaC7H6BrClO3S
Molecular Weight285.55 g/mol
Exact Mass283.89
IUPAC Name2-bromo-6-chloro-4-methylbenzenesulfonic acid
SMILESCc1cc(Cl)c(S(=O)(=O)O)c(Br)c1
InChIInChI=1S/C7H6BrClO3S/c1-4-2-5(8)7(6(9)3-4)13(10,11)12/h2-3H,1H3,(H,10,11,12)
InChIKeyRODUMDFUPGYMSQ-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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Related Compounds

2-Bromo-6-chloro-4-methylbenzene-1-sulfonyl fluoride
CID 165905468
2-Bromo-3-chloro-4-methylbenzenesulfonic acid
CID 88434584
2-Bromo-6-chloro-4-methylbenzenesulfonyl chloride
CID 132343989
4-Bromo-2-chloro-6-methylbenzenesulfonyl chloride
CID 50998041
2-Bromo-4-chloro-6-methylbenzenesulfonyl chloride
CID 50998051
4-Bromo-2-chloro-6-methylbenzenesulfonamide
CID 50998104
2-Bromo-4-chloro-6-methylbenzenesulfonamide
CID 50998110
2-Bromo-6-chloro-4-cyanobenzenesulfonyl chloride
CID 131190009
2-Bromo-6-chloro-4-methylbenzene-1-sulfonamide
CID 131538708
4-(Bromomethyl)-2-chlorobenzenesulfonic acid
CID 174582374

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-methylbenzenesulfonic acid?
The IUPAC name of 2-bromo-6-chloro-4-methylbenzenesulfonic acid (CID 175522890) is 2-bromo-6-chloro-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-bromo-6-chloro-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-bromo-6-chloro-4-methylbenzenesulfonic acid is Cc1cc(Cl)c(S(=O)(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-4-methylbenzenesulfonic acid?
The InChIKey is RODUMDFUPGYMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO3S/c1-4-2-5(8)7(6(9)3-4)13(10,11)12/h2-3H,1H3,(H,10,11,12).
What are the key properties of 2-bromo-6-chloro-4-methylbenzenesulfonic acid?
2-bromo-6-chloro-4-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 2-bromo-6-chloro-4-methylbenzenesulfonic acid is sourced from PubChem (CID 175522890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).