2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid

C4H9BrClNO3S — CID 44814599

IUPAC2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)N(Cl)Br
InChIInChI=1S/C4H9BrClNO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)
InChIKeyDYMAYYQELWBJQD-UHFFFAOYSA-N
MW266.54 g/mol
LogP1.42
Rot. Bonds3

About 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid

2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid (PubChem CID 44814599) has the molecular formula C4H9BrClNO3S and a molecular weight of 266.54 g/mol. Its IUPAC name is 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid
PubChem CID44814599
Molecular FormulaC4H9BrClNO3S
Molecular Weight266.54 g/mol
Exact Mass264.92
IUPAC Name2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)N(Cl)Br
InChIInChI=1S/C4H9BrClNO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)
InChIKeyDYMAYYQELWBJQD-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dichloroamino)-2-methylpropane-1-sulfonic acid
CID 11708365
sodium;2-(dichloroamino)-2-methylpropane-1-sulfonic acid;hydride
CID 173043495
2-(diiodoamino)-2-methylpropane-1-sulfonic acid
CID 138539533
2-(dichloroamino)-2-methylpropane-1-sulfonic acid;2-(dichloroamino)propane-1-sulfonic acid
CID 87370884
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
3-[chloro(methyl)amino]-3-methylbutane-1-sulfonic acid
CID 25054883
2-[[3-(dichloroamino)-3-methylbutanoyl]-methylamino]ethanesulfonic acid
CID 45268019
2-methoxy-2-methylpropane-1-sulfonic acid
CID 22636946
trimethyl-(2-methyl-1-sulfopropan-2-yl)azanium
CID 158986858
1,4-dibromobenzene;2,2-dimethylpropane-1-sulfonic acid
CID 174571058
2-methyl-2-sulfinopropane-1,3-disulfonic acid
CID 88654802

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid (CID 44814599) is 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)N(Cl)Br.
What is the InChIKey of 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is DYMAYYQELWBJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrClNO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10).
What are the key properties of 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid?
2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 266.54 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(chloro)amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 44814599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).