2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid

C15H10F5NO4S — CID 10500881

IUPAC2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10F5NO4S/c16-10-11(17)13(19)15(14(20)12(10)18)26(24,25)21(7-9(22)23)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,22,23)
InChIKeyNUHGVERWKSGYIM-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.66
Rot. Bonds6

About 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid

2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid (PubChem CID 10500881) has the molecular formula C15H10F5NO4S and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
PubChem CID10500881
Molecular FormulaC15H10F5NO4S
Molecular Weight395.31 g/mol
Exact Mass395.03
IUPAC Name2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H10F5NO4S/c16-10-11(17)13(19)15(14(20)12(10)18)26(24,25)21(7-9(22)23)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,22,23)
InChIKeyNUHGVERWKSGYIM-UHFFFAOYSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid (CID 10500881) is 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
The InChIKey is NUHGVERWKSGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO4S/c16-10-11(17)13(19)15(14(20)12(10)18)26(24,25)21(7-9(22)23)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,22,23).
What are the key properties of 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid?
2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid has a molecular weight of 395.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 10500881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).