2-aminoethanesulfonic acid;benzaldehyde

C9H13NO4S — CID 174641922

IUPAC2-aminoethanesulfonic acid;benzaldehyde
SMILESNCCS(=O)(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H7NO3S/c8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6/h1-6H;1-3H2,(H,4,5,6)
InChIKeyFMQHGRNWEXLYDR-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.33
Rot. Bonds3

About 2-aminoethanesulfonic acid;benzaldehyde

2-aminoethanesulfonic acid;benzaldehyde (PubChem CID 174641922) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;benzaldehyde.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;benzaldehyde
PubChem CID174641922
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-aminoethanesulfonic acid;benzaldehyde
SMILESNCCS(=O)(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C2H7NO3S/c8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6/h1-6H;1-3H2,(H,4,5,6)
InChIKeyFMQHGRNWEXLYDR-UHFFFAOYSA-N
XLogP0.33
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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?
The IUPAC name of 2-aminoethanesulfonic acid;benzaldehyde (CID 174641922) is 2-aminoethanesulfonic acid;benzaldehyde.
What is the SMILES notation for 2-aminoethanesulfonic acid;benzaldehyde?
The canonical SMILES for 2-aminoethanesulfonic acid;benzaldehyde is NCCS(=O)(=O)O.O=Cc1ccccc1.
What is the InChIKey of 2-aminoethanesulfonic acid;benzaldehyde?
The InChIKey is FMQHGRNWEXLYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C2H7NO3S/c8-6-7-4-2-1-3-5-7;3-1-2-7(4,5)6/h1-6H;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;benzaldehyde?
2-aminoethanesulfonic acid;benzaldehyde has a molecular weight of 231.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;benzaldehyde is sourced from PubChem (CID 174641922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).