4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid

C17H8Cl2F8O4S — CID 23539912

IUPAC4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
SMILESO=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H8Cl2F8O4S/c18-10-4-5-12(19)11(7-10)13(28)8-2-1-3-9(6-8)14(20,21)15(22,23)16(24,25)17(26,27)32(29,30)31/h1-7H,(H,29,30,31)
InChIKeyMKNUWTKCRDLBRN-UHFFFAOYSA-N
MW531.20 g/mol
LogP6.07
Rot. Bonds7

About 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid

4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid (PubChem CID 23539912) has the molecular formula C17H8Cl2F8O4S and a molecular weight of 531.20 g/mol. Its IUPAC name is 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
PubChem CID23539912
Molecular FormulaC17H8Cl2F8O4S
Molecular Weight531.20 g/mol
Exact Mass529.94
IUPAC Name4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid
SMILESO=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H8Cl2F8O4S/c18-10-4-5-12(19)11(7-10)13(28)8-2-1-3-9(6-8)14(20,21)15(22,23)16(24,25)17(26,27)32(29,30)31/h1-7H,(H,29,30,31)
InChIKeyMKNUWTKCRDLBRN-UHFFFAOYSA-N
XLogP6.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 56.07
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 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid (CID 23539912) is 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid is O=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
The InChIKey is MKNUWTKCRDLBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F8O4S/c18-10-4-5-12(19)11(7-10)13(28)8-2-1-3-9(6-8)14(20,21)15(22,23)16(24,25)17(26,27)32(29,30)31/h1-7H,(H,29,30,31).
What are the key properties of 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid?
4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid has a molecular weight of 531.20 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dichlorobenzoyl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutane-1-sulfonic acid is sourced from PubChem (CID 23539912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).