2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate

C10H11FNO4S- — CID 6995206

IUPAC2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate
SMILESCS(=O)(=O)N(CC(=O)[O-])Cc1ccc(F)cc1
InChIInChI=1S/C10H12FNO4S/c1-17(15,16)12(7-10(13)14)6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyYBJUMXHTBKJGDI-UHFFFAOYSA-M
MW260.27 g/mol
LogP-0.66
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate

2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate (PubChem CID 6995206) has the molecular formula C10H11FNO4S- and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate
PubChem CID6995206
Molecular FormulaC10H11FNO4S-
Molecular Weight260.27 g/mol
Exact Mass260.04
IUPAC Name2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate
SMILESCS(=O)(=O)N(CC(=O)[O-])Cc1ccc(F)cc1
InChIInChI=1S/C10H12FNO4S/c1-17(15,16)12(7-10(13)14)6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)/p-1
InChIKeyYBJUMXHTBKJGDI-UHFFFAOYSA-M
XLogP-0.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate (CID 6995206) is 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate is CS(=O)(=O)N(CC(=O)[O-])Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate?
The InChIKey is YBJUMXHTBKJGDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12FNO4S/c1-17(15,16)12(7-10(13)14)6-8-2-4-9(11)5-3-8/h2-5H,6-7H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate?
2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate has a molecular weight of 260.27 g/mol, XLogP of -0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetate is sourced from PubChem (CID 6995206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).