2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid

C11H12FNO4S — CID 131736601

IUPAC2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(CC)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C11H12FNO4S/c1-3-13(8(2)11(14)15)18(16,17)10-6-4-5-9(12)7-10/h4-7H,2-3H2,1H3,(H,14,15)
InChIKeyAEKBITPFGTUCMZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.43
Rot. Bonds5

About 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid

2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid (PubChem CID 131736601) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid
PubChem CID131736601
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Name2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid
SMILESC=C(C(=O)O)N(CC)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C11H12FNO4S/c1-3-13(8(2)11(14)15)18(16,17)10-6-4-5-9(12)7-10/h4-7H,2-3H2,1H3,(H,14,15)
InChIKeyAEKBITPFGTUCMZ-UHFFFAOYSA-N
XLogP1.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid?
The IUPAC name of 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid (CID 131736601) is 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid.
What is the SMILES notation for 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid?
The canonical SMILES for 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid is C=C(C(=O)O)N(CC)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid?
The InChIKey is AEKBITPFGTUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-3-13(8(2)11(14)15)18(16,17)10-6-4-5-9(12)7-10/h4-7H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid?
2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-fluorophenyl)sulfonylamino]prop-2-enoic acid is sourced from PubChem (CID 131736601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).