2-[carbonofluoridoyl(methyl)amino]ethanesulfonate

C4H7FNO4S- — CID 140799657

IUPAC2-[carbonofluoridoyl(methyl)amino]ethanesulfonate
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)/p-1
InChIKeyHVZYTZWDZAWDHU-UHFFFAOYSA-M
MW184.17 g/mol
LogP-0.45
Rot. Bonds3

About 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate

2-[carbonofluoridoyl(methyl)amino]ethanesulfonate (PubChem CID 140799657) has the molecular formula C4H7FNO4S- and a molecular weight of 184.17 g/mol. Its IUPAC name is 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[carbonofluoridoyl(methyl)amino]ethanesulfonate
PubChem CID140799657
Molecular FormulaC4H7FNO4S-
Molecular Weight184.17 g/mol
Exact Mass184.01
IUPAC Name2-[carbonofluoridoyl(methyl)amino]ethanesulfonate
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)/p-1
InChIKeyHVZYTZWDZAWDHU-UHFFFAOYSA-M
XLogP-0.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]ethanesulfonate?
The IUPAC name of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate (CID 140799657) is 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate?
The canonical SMILES for 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate is CN(CCS(=O)(=O)[O-])C(=O)F.
What is the InChIKey of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate?
The InChIKey is HVZYTZWDZAWDHU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate?
2-[carbonofluoridoyl(methyl)amino]ethanesulfonate has a molecular weight of 184.17 g/mol, XLogP of -0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbonofluoridoyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 140799657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).