2-amino-1-(2-bromophenyl)propane-1-sulfonic acid

C9H12BrNO3S — CID 141352455

IUPAC2-amino-1-(2-bromophenyl)propane-1-sulfonic acid
SMILESCC(N)C(c1ccccc1Br)S(=O)(=O)O
InChIInChI=1S/C9H12BrNO3S/c1-6(11)9(15(12,13)14)7-4-2-3-5-8(7)10/h2-6,9H,11H2,1H3,(H,12,13,14)
InChIKeyHUSUQBNSJCZSTL-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.73
Rot. Bonds3

About 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid

2-amino-1-(2-bromophenyl)propane-1-sulfonic acid (PubChem CID 141352455) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-1-(2-bromophenyl)propane-1-sulfonic acid
PubChem CID141352455
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name2-amino-1-(2-bromophenyl)propane-1-sulfonic acid
SMILESCC(N)C(c1ccccc1Br)S(=O)(=O)O
InChIInChI=1S/C9H12BrNO3S/c1-6(11)9(15(12,13)14)7-4-2-3-5-8(7)10/h2-6,9H,11H2,1H3,(H,12,13,14)
InChIKeyHUSUQBNSJCZSTL-UHFFFAOYSA-N
XLogP1.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.73
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

(1R,2S)-2-amino-1-phenylpropane-1-sulfonic acid
CID 96955814
(1R,2R)-2-amino-1-phenylpropane-1-sulfonic acid
CID 50914072
1-amino-1-(2-bromophenyl)propan-2-one
CID 116859743
2-(1-aminoethyl)aniline;sulfuric acid
CID 67830169
(1R,2S)-1-amino-1-(2-bromophenyl)propan-2-ol
CID 131030004
1-(2-bromophenyl)-1-fluoropropan-2-amine
CID 105490419
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
2-(2-bromophenyl)propane-1-sulfonamide
CID 90319364
(2-bromophenyl)-(2-methoxyphenyl)methanesulfonic acid
CID 151882213
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(2-bromophenyl)methanediamine
CID 22286781

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid?
The IUPAC name of 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid (CID 141352455) is 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid?
The canonical SMILES for 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid is CC(N)C(c1ccccc1Br)S(=O)(=O)O.
What is the InChIKey of 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid?
The InChIKey is HUSUQBNSJCZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-6(11)9(15(12,13)14)7-4-2-3-5-8(7)10/h2-6,9H,11H2,1H3,(H,12,13,14).
What are the key properties of 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid?
2-amino-1-(2-bromophenyl)propane-1-sulfonic acid has a molecular weight of 294.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-bromophenyl)propane-1-sulfonic acid is sourced from PubChem (CID 141352455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).