2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C9H9FNO4S- — CID 6949738

IUPAC2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H10FNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)/p-1
InChIKeyLWYIAFIJPSFZQQ-UHFFFAOYSA-M
MW246.24 g/mol
LogP-0.80
Rot. Bonds4

About 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 6949738) has the molecular formula C9H9FNO4S- and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID6949738
Molecular FormulaC9H9FNO4S-
Molecular Weight246.24 g/mol
Exact Mass246.02
IUPAC Name2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H10FNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)/p-1
InChIKeyLWYIAFIJPSFZQQ-UHFFFAOYSA-M
XLogP-0.80
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 6949738) is 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)[O-])S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is LWYIAFIJPSFZQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10FNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 246.24 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 6949738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).