4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid

C17H15ClF2O4S — CID 59769777

IUPAC4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O4S/c1-10(8-16(21)22)17(14-9-12(19)4-7-15(14)20)25(23,24)13-5-2-11(18)3-6-13/h2-7,9-10,17H,8H2,1H3,(H,21,22)
InChIKeyUWQLIJDWVYTUNT-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.24
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid

4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid (PubChem CID 59769777) has the molecular formula C17H15ClF2O4S and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid
PubChem CID59769777
Molecular FormulaC17H15ClF2O4S
Molecular Weight388.82 g/mol
Exact Mass388.03
IUPAC Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O4S/c1-10(8-16(21)22)17(14-9-12(19)4-7-15(14)20)25(23,24)13-5-2-11(18)3-6-13/h2-7,9-10,17H,8H2,1H3,(H,21,22)
InChIKeyUWQLIJDWVYTUNT-UHFFFAOYSA-N
XLogP4.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid (CID 59769777) is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid is CC(CC(=O)O)C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid?
The InChIKey is UWQLIJDWVYTUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O4S/c1-10(8-16(21)22)17(14-9-12(19)4-7-15(14)20)25(23,24)13-5-2-11(18)3-6-13/h2-7,9-10,17H,8H2,1H3,(H,21,22).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid?
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid has a molecular weight of 388.82 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 59769777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).