4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid

C13H8F2O4S — CID 155530396

IUPAC4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIInChI=1S/C13H8F2O4S/c14-10-5-6-11(12(7-10)20(15,18)19)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
InChIKeyNYUYMWSJEWWYFW-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.85
Rot. Bonds3

About 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid

4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid (PubChem CID 155530396) has the molecular formula C13H8F2O4S and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid
PubChem CID155530396
Molecular FormulaC13H8F2O4S
Molecular Weight298.27 g/mol
Exact Mass298.01
IUPAC Name4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIInChI=1S/C13H8F2O4S/c14-10-5-6-11(12(7-10)20(15,18)19)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
InChIKeyNYUYMWSJEWWYFW-UHFFFAOYSA-N
XLogP2.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid?
The IUPAC name of 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid (CID 155530396) is 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid.
What is the SMILES notation for 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid?
The canonical SMILES for 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1.
What is the InChIKey of 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid?
The InChIKey is NYUYMWSJEWWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2O4S/c14-10-5-6-11(12(7-10)20(15,18)19)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17).
What are the key properties of 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid?
4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-fluorosulfonylphenyl)benzoic acid is sourced from PubChem (CID 155530396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).