2,5-dichloro-4-fluorobenzenesulfonic acid

C6H3Cl2FO3S — CID 86635160

IUPAC2,5-dichloro-4-fluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C6H3Cl2FO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,(H,10,11,12)
InChIKeyPWCRHFUGZRICPU-UHFFFAOYSA-N
MW245.06 g/mol
LogP2.38
Rot. Bonds1

About 2,5-dichloro-4-fluorobenzenesulfonic acid

2,5-dichloro-4-fluorobenzenesulfonic acid (PubChem CID 86635160) has the molecular formula C6H3Cl2FO3S and a molecular weight of 245.06 g/mol. Its IUPAC name is 2,5-dichloro-4-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name2,5-dichloro-4-fluorobenzenesulfonic acid
PubChem CID86635160
Molecular FormulaC6H3Cl2FO3S
Molecular Weight245.06 g/mol
Exact Mass243.92
IUPAC Name2,5-dichloro-4-fluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(F)cc1Cl
InChIInChI=1S/C6H3Cl2FO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,(H,10,11,12)
InChIKeyPWCRHFUGZRICPU-UHFFFAOYSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.06
LogP ≤ 52.38
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

strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
5-chloro-4-fluoro-2-hydroxybenzenesulfonyl chloride
CID 84704753
CID 87064436
CID 87064436
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
4-chloro-6-formylbenzene-1,3-disulfonic acid
CID 163702283
2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid
CID 161100557
CID 172759722
CID 172759722
sodium 2-amino-5-chloro-4-sulfophenolate
CID 101305426
2,5-dichloro-4-fluorophenol
CID 3535760
CID 131852252
CID 131852252

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-fluorobenzenesulfonic acid?
The IUPAC name of 2,5-dichloro-4-fluorobenzenesulfonic acid (CID 86635160) is 2,5-dichloro-4-fluorobenzenesulfonic acid.
What is the SMILES notation for 2,5-dichloro-4-fluorobenzenesulfonic acid?
The canonical SMILES for 2,5-dichloro-4-fluorobenzenesulfonic acid is O=S(=O)(O)c1cc(Cl)c(F)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-fluorobenzenesulfonic acid?
The InChIKey is PWCRHFUGZRICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2FO3S/c7-3-2-6(13(10,11)12)4(8)1-5(3)9/h1-2H,(H,10,11,12).
What are the key properties of 2,5-dichloro-4-fluorobenzenesulfonic acid?
2,5-dichloro-4-fluorobenzenesulfonic acid has a molecular weight of 245.06 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-fluorobenzenesulfonic acid is sourced from PubChem (CID 86635160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).