2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid

C11H16FNO6S — CID 174654022

IUPAC2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid
SMILESNCCS(=O)(=O)O.O=C(O)CF.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H3FO2.C2H7NO3S/c8-6-7-4-2-1-3-5-7;3-1-2(4)5;3-1-2-7(4,5)6/h1-6H;1H2,(H,4,5);1-3H2,(H,4,5,6)
InChIKeyLXGVDHIKAUEBBF-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.37
Rot. Bonds4

About 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid

2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid (PubChem CID 174654022) has the molecular formula C11H16FNO6S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid
PubChem CID174654022
Molecular FormulaC11H16FNO6S
Molecular Weight309.32 g/mol
Exact Mass309.07
IUPAC Name2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid
SMILESNCCS(=O)(=O)O.O=C(O)CF.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H3FO2.C2H7NO3S/c8-6-7-4-2-1-3-5-7;3-1-2(4)5;3-1-2-7(4,5)6/h1-6H;1H2,(H,4,5);1-3H2,(H,4,5,6)
InChIKeyLXGVDHIKAUEBBF-UHFFFAOYSA-N
XLogP0.37
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid?
The IUPAC name of 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid (CID 174654022) is 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid.
What is the SMILES notation for 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid?
The canonical SMILES for 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid is NCCS(=O)(=O)O.O=C(O)CF.O=Cc1ccccc1.
What is the InChIKey of 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid?
The InChIKey is LXGVDHIKAUEBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C2H3FO2.C2H7NO3S/c8-6-7-4-2-1-3-5-7;3-1-2(4)5;3-1-2-7(4,5)6/h1-6H;1H2,(H,4,5);1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid?
2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid has a molecular weight of 309.32 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;benzaldehyde;2-fluoroacetic acid is sourced from PubChem (CID 174654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).