2-(bromoamino)ethanesulfonic acid

C2H6BrNO3S — CID 3016734

IUPAC2-(bromoamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNBr
InChIInChI=1S/C2H6BrNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)
InChIKeyUSAWSWBIFACPGD-UHFFFAOYSA-N
MW204.04 g/mol
LogP-0.23
Rot. Bonds3

About 2-(bromoamino)ethanesulfonic acid

2-(bromoamino)ethanesulfonic acid (PubChem CID 3016734) has the molecular formula C2H6BrNO3S and a molecular weight of 204.04 g/mol. Its IUPAC name is 2-(bromoamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(bromoamino)ethanesulfonic acid
PubChem CID3016734
Molecular FormulaC2H6BrNO3S
Molecular Weight204.04 g/mol
Exact Mass202.93
IUPAC Name2-(bromoamino)ethanesulfonic acid
SMILESO=S(=O)(O)CCNBr
InChIInChI=1S/C2H6BrNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7)
InChIKeyUSAWSWBIFACPGD-UHFFFAOYSA-N
XLogP-0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.04
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Taurine
CID 1123
Tramiprosate
CID 1646
Hypotaurine
CID 107812
2-Ammonioethanesulfonate
CID 4068592
N-Chlorotaurine
CID 108018
2-Aminoethanesulfonate
CID 5460761
Thiotaurine
CID 6858023
2-(~15~N)Aminoethane-1-sulfonic acid
CID 12359084
Taurine Hydrochloride
CID 22174439
1-Aminoethanesulfonic acid
CID 344570
2-Amino(~13~C_2_)ethane-1-sulfonic acid
CID 49849887
2-Amino(~2~H_4_)ethane-1-sulfonic acid
CID 49849888

Frequently Asked Questions

What is the IUPAC name of 2-(bromoamino)ethanesulfonic acid?
The IUPAC name of 2-(bromoamino)ethanesulfonic acid (CID 3016734) is 2-(bromoamino)ethanesulfonic acid.
What is the SMILES notation for 2-(bromoamino)ethanesulfonic acid?
The canonical SMILES for 2-(bromoamino)ethanesulfonic acid is O=S(=O)(O)CCNBr.
What is the InChIKey of 2-(bromoamino)ethanesulfonic acid?
The InChIKey is USAWSWBIFACPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6BrNO3S/c3-4-1-2-8(5,6)7/h4H,1-2H2,(H,5,6,7).
What are the key properties of 2-(bromoamino)ethanesulfonic acid?
2-(bromoamino)ethanesulfonic acid has a molecular weight of 204.04 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromoamino)ethanesulfonic acid is sourced from PubChem (CID 3016734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).