2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid

C10H8F5NO4S — CID 135241801

IUPAC2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO4S/c1-3(10(17)18)16(2)21(19,20)9-7(14)5(12)4(11)6(13)8(9)15/h3H,1-2H3,(H,17,18)
InChIKeyYHAZPESAGWFRTP-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.48
Rot. Bonds4

About 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid

2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid (PubChem CID 135241801) has the molecular formula C10H8F5NO4S and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
PubChem CID135241801
Molecular FormulaC10H8F5NO4S
Molecular Weight333.23 g/mol
Exact Mass333.01
IUPAC Name2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO4S/c1-3(10(17)18)16(2)21(19,20)9-7(14)5(12)4(11)6(13)8(9)15/h3H,1-2H3,(H,17,18)
InChIKeyYHAZPESAGWFRTP-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.48
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-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid (CID 135241801) is 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is YHAZPESAGWFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO4S/c1-3(10(17)18)16(2)21(19,20)9-7(14)5(12)4(11)6(13)8(9)15/h3H,1-2H3,(H,17,18).
What are the key properties of 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid?
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 333.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 135241801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).