2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid

C20H12F2O8S2 — CID 58852631

IUPAC2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid
SMILESO=C(c1ccc(C(=O)c2ccc(F)c(S(=O)(=O)O)c2)cc1)c1ccc(F)c(SOOO)c1
InChIInChI=1S/C20H12F2O8S2/c21-15-7-5-13(9-17(15)31-30-29-25)19(23)11-1-3-12(4-2-11)20(24)14-6-8-16(22)18(10-14)32(26,27)28/h1-10,25H,(H,26,27,28)
InChIKeyUZAJHBNHBZXOMP-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.10
Rot. Bonds8

About 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid

2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid (PubChem CID 58852631) has the molecular formula C20H12F2O8S2 and a molecular weight of 482.44 g/mol. Its IUPAC name is 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid
PubChem CID58852631
Molecular FormulaC20H12F2O8S2
Molecular Weight482.44 g/mol
Exact Mass481.99
IUPAC Name2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid
SMILESO=C(c1ccc(C(=O)c2ccc(F)c(S(=O)(=O)O)c2)cc1)c1ccc(F)c(SOOO)c1
InChIInChI=1S/C20H12F2O8S2/c21-15-7-5-13(9-17(15)31-30-29-25)19(23)11-1-3-12(4-2-11)20(24)14-6-8-16(22)18(10-14)32(26,27)28/h1-10,25H,(H,26,27,28)
InChIKeyUZAJHBNHBZXOMP-UHFFFAOYSA-N
XLogP4.10
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid?
The IUPAC name of 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid (CID 58852631) is 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid.
What is the SMILES notation for 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid?
The canonical SMILES for 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid is O=C(c1ccc(C(=O)c2ccc(F)c(S(=O)(=O)O)c2)cc1)c1ccc(F)c(SOOO)c1.
What is the InChIKey of 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid?
The InChIKey is UZAJHBNHBZXOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2O8S2/c21-15-7-5-13(9-17(15)31-30-29-25)19(23)11-1-3-12(4-2-11)20(24)14-6-8-16(22)18(10-14)32(26,27)28/h1-10,25H,(H,26,27,28).
What are the key properties of 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid?
2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid has a molecular weight of 482.44 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[4-fluoro-3-(trioxidanylsulfanyl)benzoyl]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 58852631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).