2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid

C4H8FNO4S — CID 130266372

IUPAC2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)F
InChIInChI=1S/C4H8FNO4S/c1-6(4(5)7)2-3-11(8,9)10/h2-3H2,1H3,(H,8,9,10)
InChIKeyHVZYTZWDZAWDHU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.10
Rot. Bonds3

About 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid

2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid (PubChem CID 130266372) has the molecular formula C4H8FNO4S and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid
PubChem CID130266372
Molecular FormulaC4H8FNO4S
Molecular Weight185.18 g/mol
Exact Mass185.02
IUPAC Name2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)F
InChIInChI=1S/C4H8FNO4S/c1-6(4(5)7)2-3-11(8,9)10/h2-3H2,1H3,(H,8,9,10)
InChIKeyHVZYTZWDZAWDHU-UHFFFAOYSA-N
XLogP-0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid (CID 130266372) is 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)F.
What is the InChIKey of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid?
The InChIKey is HVZYTZWDZAWDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8FNO4S/c1-6(4(5)7)2-3-11(8,9)10/h2-3H2,1H3,(H,8,9,10).
What are the key properties of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid?
2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid has a molecular weight of 185.18 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbonofluoridoyl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 130266372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).