2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid

C24H21ClF2O5S — CID 89477205

IUPAC2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccc(F)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C24H21ClF2O5S/c1-24(2,3)22(23(28)29)32-20-10-5-15(25)13-18(20)14-4-11-21(19(27)12-14)33(30,31)17-8-6-16(26)7-9-17/h4-13,22H,1-3H3,(H,28,29)
InChIKeyCHIQSLMUMGGYLG-UHFFFAOYSA-N
MW494.94 g/mol
LogP6.00
Rot. Bonds6

About 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid

2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 89477205) has the molecular formula C24H21ClF2O5S and a molecular weight of 494.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID89477205
Molecular FormulaC24H21ClF2O5S
Molecular Weight494.94 g/mol
Exact Mass494.08
IUPAC Name2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccc(F)cc2)c(F)c1)C(=O)O
InChIInChI=1S/C24H21ClF2O5S/c1-24(2,3)22(23(28)29)32-20-10-5-15(25)13-18(20)14-4-11-21(19(27)12-14)33(30,31)17-8-6-16(26)7-9-17/h4-13,22H,1-3H3,(H,28,29)
InChIKeyCHIQSLMUMGGYLG-UHFFFAOYSA-N
XLogP6.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.94
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid (CID 89477205) is 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid is CC(C)(C)C(Oc1ccc(Cl)cc1-c1ccc(S(=O)(=O)c2ccc(F)cc2)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is CHIQSLMUMGGYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2O5S/c1-24(2,3)22(23(28)29)32-20-10-5-15(25)13-18(20)14-4-11-21(19(27)12-14)33(30,31)17-8-6-16(26)7-9-17/h4-13,22H,1-3H3,(H,28,29).
What are the key properties of 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid?
2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 494.94 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-fluoro-4-(4-fluorophenyl)sulfonylphenyl]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 89477205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).