1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid

C6H12FNO4S — CID 90268325

IUPAC1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid
SMILESCC(C)C(=O)NCC(F)S(=O)(=O)O
InChIInChI=1S/C6H12FNO4S/c1-4(2)6(9)8-3-5(7)13(10,11)12/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11,12)
InChIKeyKYONNYGKBNZLPT-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.06
Rot. Bonds4

About 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid

1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid (PubChem CID 90268325) has the molecular formula C6H12FNO4S and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid
PubChem CID90268325
Molecular FormulaC6H12FNO4S
Molecular Weight213.23 g/mol
Exact Mass213.05
IUPAC Name1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid
SMILESCC(C)C(=O)NCC(F)S(=O)(=O)O
InChIInChI=1S/C6H12FNO4S/c1-4(2)6(9)8-3-5(7)13(10,11)12/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11,12)
InChIKeyKYONNYGKBNZLPT-UHFFFAOYSA-N
XLogP-0.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid?
The IUPAC name of 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid (CID 90268325) is 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid?
The canonical SMILES for 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid is CC(C)C(=O)NCC(F)S(=O)(=O)O.
What is the InChIKey of 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid?
The InChIKey is KYONNYGKBNZLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO4S/c1-4(2)6(9)8-3-5(7)13(10,11)12/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11,12).
What are the key properties of 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid?
1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid has a molecular weight of 213.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-methylpropanoylamino)ethanesulfonic acid is sourced from PubChem (CID 90268325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).