3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C16H8Cl2F6O4S — CID 23539910

IUPAC3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H8Cl2F6O4S/c17-10-4-5-12(18)11(7-10)13(25)8-2-1-3-9(6-8)14(19,20)15(21,22)16(23,24)29(26,27)28/h1-7H,(H,26,27,28)
InChIKeyQYRTUMABPWJHMK-UHFFFAOYSA-N
MW481.20 g/mol
LogP5.43
Rot. Bonds6

About 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 23539910) has the molecular formula C16H8Cl2F6O4S and a molecular weight of 481.20 g/mol. Its IUPAC name is 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID23539910
Molecular FormulaC16H8Cl2F6O4S
Molecular Weight481.20 g/mol
Exact Mass479.94
IUPAC Name3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H8Cl2F6O4S/c17-10-4-5-12(18)11(7-10)13(25)8-2-1-3-9(6-8)14(19,20)15(21,22)16(23,24)29(26,27)28/h1-7H,(H,26,27,28)
InChIKeyQYRTUMABPWJHMK-UHFFFAOYSA-N
XLogP5.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.20
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 23539910) is 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is QYRTUMABPWJHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F6O4S/c17-10-4-5-12(18)11(7-10)13(25)8-2-1-3-9(6-8)14(19,20)15(21,22)16(23,24)29(26,27)28/h1-7H,(H,26,27,28).
What are the key properties of 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 481.20 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 23539910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).