4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid

C22H23F3O5S — CID 58623100

IUPAC4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H23F3O5S/c23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31(28,29)21(20(26)27)12-14-30-15-13-21/h3-10H,1-2,11-15H2,(H,26,27)
InChIKeyAFNCHAXWQBSUMH-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.65
Rot. Bonds7

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

4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid (PubChem CID 58623100) has the molecular formula C22H23F3O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
PubChem CID58623100
Molecular FormulaC22H23F3O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Name4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H23F3O5S/c23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31(28,29)21(20(26)27)12-14-30-15-13-21/h3-10H,1-2,11-15H2,(H,26,27)
InChIKeyAFNCHAXWQBSUMH-UHFFFAOYSA-N
XLogP4.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid (CID 58623100) is 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
The InChIKey is AFNCHAXWQBSUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O5S/c23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)31(28,29)21(20(26)27)12-14-30-15-13-21/h3-10H,1-2,11-15H2,(H,26,27).
What are the key properties of 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid?
4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 58623100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).