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

C7H5BrClFO3S — CID 152627418

IUPAC5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid
SMILESCc1c(F)c(Br)cc(S(=O)(=O)O)c1Cl
InChIInChI=1S/C7H5BrClFO3S/c1-3-6(9)5(14(11,12)13)2-4(8)7(3)10/h2H,1H3,(H,11,12,13)
InChIKeyZCUPEBAVUZOICB-UHFFFAOYSA-N
MW303.54 g/mol
LogP2.80
Rot. Bonds1

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

5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid (PubChem CID 152627418) has the molecular formula C7H5BrClFO3S and a molecular weight of 303.54 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid
PubChem CID152627418
Molecular FormulaC7H5BrClFO3S
Molecular Weight303.54 g/mol
Exact Mass301.88
IUPAC Name5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid
SMILESCc1c(F)c(Br)cc(S(=O)(=O)O)c1Cl
InChIInChI=1S/C7H5BrClFO3S/c1-3-6(9)5(14(11,12)13)2-4(8)7(3)10/h2H,1H3,(H,11,12,13)
InChIKeyZCUPEBAVUZOICB-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-chloro-5-methylbenzenesulfonic acid
CID 6426130
5-Bromo-2-chloro-3-methylbenzenesulfonamide
CID 131537671
5-Bromo-2-chloro-3-methylbenzenesulfonyl chloride
CID 171001947

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid?
The IUPAC name of 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid (CID 152627418) is 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid.
What is the SMILES notation for 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid?
The canonical SMILES for 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid is Cc1c(F)c(Br)cc(S(=O)(=O)O)c1Cl.
What is the InChIKey of 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid?
The InChIKey is ZCUPEBAVUZOICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClFO3S/c1-3-6(9)5(14(11,12)13)2-4(8)7(3)10/h2H,1H3,(H,11,12,13).
What are the key properties of 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid?
5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid has a molecular weight of 303.54 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-fluoro-3-methylbenzenesulfonic acid is sourced from PubChem (CID 152627418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).