(4-bromo-2-formylphenyl) 2-aminoethanesulfonate

C9H10BrNO4S — CID 174561347

IUPAC(4-bromo-2-formylphenyl) 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C9H10BrNO4S/c10-8-1-2-9(7(5-8)6-12)15-16(13,14)4-3-11/h1-2,5-6H,3-4,11H2
InChIKeyURWZNSXQBPMHGT-UHFFFAOYSA-N
MW308.15 g/mol
LogP0.93
Rot. Bonds5

About (4-bromo-2-formylphenyl) 2-aminoethanesulfonate

(4-bromo-2-formylphenyl) 2-aminoethanesulfonate (PubChem CID 174561347) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is (4-bromo-2-formylphenyl) 2-aminoethanesulfonate.

Molecular Properties

Compound Name(4-bromo-2-formylphenyl) 2-aminoethanesulfonate
PubChem CID174561347
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name(4-bromo-2-formylphenyl) 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)Oc1ccc(Br)cc1C=O
InChIInChI=1S/C9H10BrNO4S/c10-8-1-2-9(7(5-8)6-12)15-16(13,14)4-3-11/h1-2,5-6H,3-4,11H2
InChIKeyURWZNSXQBPMHGT-UHFFFAOYSA-N
XLogP0.93
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanesulfonic acid;5-bromo-2-hydroxybenzaldehyde
CID 174561348
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
5-bromo-2-(4-bromo-2-formylphenyl)benzaldehyde
CID 11326094
5-bromo-2-[2-(4-chlorophenoxy)ethoxy]benzaldehyde
CID 20988193
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
5-bromo-2-heptan-4-yloxybenzaldehyde
CID 89176565
5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 63530168
(4-bromo-2-formylphenyl) 2-fluorobenzoate
CID 1331601
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
5-bromo-2-pent-3-ynoxybenzaldehyde
CID 104744018

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-formylphenyl) 2-aminoethanesulfonate?
The IUPAC name of (4-bromo-2-formylphenyl) 2-aminoethanesulfonate (CID 174561347) is (4-bromo-2-formylphenyl) 2-aminoethanesulfonate.
What is the SMILES notation for (4-bromo-2-formylphenyl) 2-aminoethanesulfonate?
The canonical SMILES for (4-bromo-2-formylphenyl) 2-aminoethanesulfonate is NCCS(=O)(=O)Oc1ccc(Br)cc1C=O.
What is the InChIKey of (4-bromo-2-formylphenyl) 2-aminoethanesulfonate?
The InChIKey is URWZNSXQBPMHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-8-1-2-9(7(5-8)6-12)15-16(13,14)4-3-11/h1-2,5-6H,3-4,11H2.
What are the key properties of (4-bromo-2-formylphenyl) 2-aminoethanesulfonate?
(4-bromo-2-formylphenyl) 2-aminoethanesulfonate has a molecular weight of 308.15 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-formylphenyl) 2-aminoethanesulfonate is sourced from PubChem (CID 174561347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).