2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid

C12H10ClFO6S2 — CID 161100557

IUPAC2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Cl.O=S(=O)(O)c1ccccc1F
InChIInChI=1S/C6H5ClO3S.C6H5FO3S/c2*7-5-3-1-2-4-6(5)11(8,9)10/h2*1-4H,(H,8,9,10)
InChIKeyUIIYYNWCXRQYQA-UHFFFAOYSA-N
MW368.79 g/mol
LogP2.66
Rot. Bonds2

About 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid

2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid (PubChem CID 161100557) has the molecular formula C12H10ClFO6S2 and a molecular weight of 368.79 g/mol. Its IUPAC name is 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid
PubChem CID161100557
Molecular FormulaC12H10ClFO6S2
Molecular Weight368.79 g/mol
Exact Mass367.96
IUPAC Name2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Cl.O=S(=O)(O)c1ccccc1F
InChIInChI=1S/C6H5ClO3S.C6H5FO3S/c2*7-5-3-1-2-4-6(5)11(8,9)10/h2*1-4H,(H,8,9,10)
InChIKeyUIIYYNWCXRQYQA-UHFFFAOYSA-N
XLogP2.66
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene;2-fluorobenzenesulfonic acid
CID 174946544
potassium;2-chlorobenzenesulfonic acid;hydride
CID 173108093
2-[2-(2-chlorophenyl)phenyl]benzenesulfonic acid
CID 87704061
3-chloro-2-iodobenzenesulfonic acid
CID 151573815
3-chloro-2-phenylbenzenesulfonic acid
CID 54507114
2-fluorobenzenesulfonyl iodide
CID 23452806
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
lithium;2-fluorobenzenesulfonate;trifluoroborane
CID 160988464
CID 87064436
CID 87064436
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
2-chloro-N-[(2R)-2-(2,6-difluorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 97325974

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid?
The IUPAC name of 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid (CID 161100557) is 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid.
What is the SMILES notation for 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid?
The canonical SMILES for 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid is O=S(=O)(O)c1ccccc1Cl.O=S(=O)(O)c1ccccc1F.
What is the InChIKey of 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid?
The InChIKey is UIIYYNWCXRQYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S.C6H5FO3S/c2*7-5-3-1-2-4-6(5)11(8,9)10/h2*1-4H,(H,8,9,10).
What are the key properties of 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid?
2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid has a molecular weight of 368.79 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzenesulfonic acid;2-fluorobenzenesulfonic acid is sourced from PubChem (CID 161100557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).