2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid

C9H10BrNO3S — CID 122529268

IUPAC2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid
SMILESNC1(c2cc(Br)ccc2S(=O)(=O)O)CC1
InChIInChI=1S/C9H10BrNO3S/c10-6-1-2-8(15(12,13)14)7(5-6)9(11)3-4-9/h1-2,5H,3-4,11H2,(H,12,13,14)
InChIKeyFKMUPVBUTBDJKW-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.64
Rot. Bonds2

About 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid

2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid (PubChem CID 122529268) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid.

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid
PubChem CID122529268
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid
SMILESNC1(c2cc(Br)ccc2S(=O)(=O)O)CC1
InChIInChI=1S/C9H10BrNO3S/c10-6-1-2-8(15(12,13)14)7(5-6)9(11)3-4-9/h1-2,5H,3-4,11H2,(H,12,13,14)
InChIKeyFKMUPVBUTBDJKW-UHFFFAOYSA-N
XLogP1.64
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.64
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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Related Compounds

2-(1-adamantyl)-4-bromobenzenesulfonic acid
CID 91532287
1-(5-bromo-2-iodophenyl)cyclopropan-1-amine
CID 167713410
2-(1-aminocyclohexyl)-4-bromophenol
CID 82625595
1-(5-bromo-2-methylsulfanylphenyl)cyclopropan-1-amine
CID 84805957
2-(1-aminocyclopentyl)-4-bromoaniline
CID 89287686
4-bromo-2-ethenylbenzenesulfonic acid
CID 21496871
1-(5-bromo-2-ethylphenyl)cyclohexan-1-amine
CID 84812388
(1S)-1-amino-5-bromo-2,3-dihydroindene-1-carboxylic acid
CID 118956982
1-(4-bromo-2-fluorophenyl)cyclopentan-1-amine
CID 83412154
5-(1-aminocyclopropyl)-2-methyl-4-methylsulfonylphenol
CID 117355604
1-(4-bromo-2-methylphenyl)cyclohexan-1-amine
CID 82305048
3-(1-aminocyclopropyl)-4-bromoaniline
CID 84690977

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid?
The IUPAC name of 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid (CID 122529268) is 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid.
What is the SMILES notation for 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid?
The canonical SMILES for 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid is NC1(c2cc(Br)ccc2S(=O)(=O)O)CC1.
What is the InChIKey of 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid?
The InChIKey is FKMUPVBUTBDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c10-6-1-2-8(15(12,13)14)7(5-6)9(11)3-4-9/h1-2,5H,3-4,11H2,(H,12,13,14).
What are the key properties of 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid?
2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid has a molecular weight of 292.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-4-bromobenzenesulfonic acid is sourced from PubChem (CID 122529268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).