4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid

C16H9ClF5NO5S — CID 170318833

IUPAC4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H9ClF5NO5S/c17-7-4-8(18)6(14-9(19)5-10(20)15(21)16(14)22)3-11(7)29(27,28)23-12(24)1-2-13(25)26/h3-5H,1-2H2,(H,23,24)(H,25,26)
InChIKeyJFFCJHBSZNQVHF-UHFFFAOYSA-N
MW457.76 g/mol
LogP3.37
Rot. Bonds6

About 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid

4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 170318833) has the molecular formula C16H9ClF5NO5S and a molecular weight of 457.76 g/mol. Its IUPAC name is 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID170318833
Molecular FormulaC16H9ClF5NO5S
Molecular Weight457.76 g/mol
Exact Mass456.98
IUPAC Name4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl
InChIInChI=1S/C16H9ClF5NO5S/c17-7-4-8(18)6(14-9(19)5-10(20)15(21)16(14)22)3-11(7)29(27,28)23-12(24)1-2-13(25)26/h3-5H,1-2H2,(H,23,24)(H,25,26)
InChIKeyJFFCJHBSZNQVHF-UHFFFAOYSA-N
XLogP3.37
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 170318833) is 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl.
What is the InChIKey of 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is JFFCJHBSZNQVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF5NO5S/c17-7-4-8(18)6(14-9(19)5-10(20)15(21)16(14)22)3-11(7)29(27,28)23-12(24)1-2-13(25)26/h3-5H,1-2H2,(H,23,24)(H,25,26).
What are the key properties of 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid?
4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 457.76 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170318833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).