2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid

C13H10ClFO7S3 — CID 160737389

IUPAC2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1S(=O)(=O)CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H10ClFO7S3/c14-10-7-9(15)5-6-11(10)23(16,17)8-24(18,19)12-3-1-2-4-13(12)25(20,21)22/h1-7H,8H2,(H,20,21,22)
InChIKeyOJMLSVVATLZVMH-UHFFFAOYSA-N
MW428.87 g/mol
LogP1.93
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid

2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid (PubChem CID 160737389) has the molecular formula C13H10ClFO7S3 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
PubChem CID160737389
Molecular FormulaC13H10ClFO7S3
Molecular Weight428.87 g/mol
Exact Mass427.93
IUPAC Name2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1S(=O)(=O)CS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H10ClFO7S3/c14-10-7-9(15)5-6-11(10)23(16,17)8-24(18,19)12-3-1-2-4-13(12)25(20,21)22/h1-7H,8H2,(H,20,21,22)
InChIKeyOJMLSVVATLZVMH-UHFFFAOYSA-N
XLogP1.93
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid (CID 160737389) is 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1S(=O)(=O)CS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
The InChIKey is OJMLSVVATLZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO7S3/c14-10-7-9(15)5-6-11(10)23(16,17)8-24(18,19)12-3-1-2-4-13(12)25(20,21)22/h1-7H,8H2,(H,20,21,22).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid?
2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid has a molecular weight of 428.87 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)sulfonylmethylsulfonyl]benzenesulfonic acid is sourced from PubChem (CID 160737389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).