2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde

C9H12BrNO5S — CID 174561348

IUPAC2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde
SMILESNCCS(=O)(=O)O.O=Cc1cc(Br)ccc1O
InChIInChI=1S/C7H5BrO2.C2H7NO3S/c8-6-1-2-7(10)5(3-6)4-9;3-1-2-7(4,5)6/h1-4,10H;1-3H2,(H,4,5,6)
InChIKeyMZUZZNVBKKXGSK-UHFFFAOYSA-N
MW326.17 g/mol
LogP0.80
Rot. Bonds3

About 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde

2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde (PubChem CID 174561348) has the molecular formula C9H12BrNO5S and a molecular weight of 326.17 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde
PubChem CID174561348
Molecular FormulaC9H12BrNO5S
Molecular Weight326.17 g/mol
Exact Mass324.96
IUPAC Name2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde
SMILESNCCS(=O)(=O)O.O=Cc1cc(Br)ccc1O
InChIInChI=1S/C7H5BrO2.C2H7NO3S/c8-6-1-2-7(10)5(3-6)4-9;3-1-2-7(4,5)6/h1-4,10H;1-3H2,(H,4,5,6)
InChIKeyMZUZZNVBKKXGSK-UHFFFAOYSA-N
XLogP0.80
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 50.80
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;5-bromo-2-hydroxybenzaldehyde?
The IUPAC name of 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde (CID 174561348) is 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde.
What is the SMILES notation for 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde?
The canonical SMILES for 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde is NCCS(=O)(=O)O.O=Cc1cc(Br)ccc1O.
What is the InChIKey of 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde?
The InChIKey is MZUZZNVBKKXGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2.C2H7NO3S/c8-6-1-2-7(10)5(3-6)4-9;3-1-2-7(4,5)6/h1-4,10H;1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde?
2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde has a molecular weight of 326.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde is sourced from PubChem (CID 174561348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).