4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid

C22H21F5O5S — CID 58623197

IUPAC4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H21F5O5S/c23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)33(30,31)20(19(28)29)11-13-32-14-12-20/h1-8H,9-14H2,(H,28,29)
InChIKeyAQGMTGDJFHGCEH-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.89
Rot. Bonds7

About 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid

4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid (PubChem CID 58623197) has the molecular formula C22H21F5O5S and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
PubChem CID58623197
Molecular FormulaC22H21F5O5S
Molecular Weight492.46 g/mol
Exact Mass492.10
IUPAC Name4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H21F5O5S/c23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)33(30,31)20(19(28)29)11-13-32-14-12-20/h1-8H,9-14H2,(H,28,29)
InChIKeyAQGMTGDJFHGCEH-UHFFFAOYSA-N
XLogP4.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid (CID 58623197) is 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The InChIKey is AQGMTGDJFHGCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O5S/c23-21(24,22(25,26)27)10-9-15-1-3-16(4-2-15)17-5-7-18(8-6-17)33(30,31)20(19(28)29)11-13-32-14-12-20/h1-8H,9-14H2,(H,28,29).
What are the key properties of 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid has a molecular weight of 492.46 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 58623197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).