2-(bromomethyl)propane-1,3-disulfonic acid

C4H9BrO6S2 — CID 174370999

IUPAC2-(bromomethyl)propane-1,3-disulfonic acid
SMILESO=S(=O)(O)CC(CBr)CS(=O)(=O)O
InChIInChI=1S/C4H9BrO6S2/c5-1-4(2-12(6,7)8)3-13(9,10)11/h4H,1-3H2,(H,6,7,8)(H,9,10,11)
InChIKeySNMTZTJRDCYQNB-UHFFFAOYSA-N
MW297.15 g/mol
LogP-0.23
Rot. Bonds5

About 2-(bromomethyl)propane-1,3-disulfonic acid

2-(bromomethyl)propane-1,3-disulfonic acid (PubChem CID 174370999) has the molecular formula C4H9BrO6S2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-(bromomethyl)propane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-(bromomethyl)propane-1,3-disulfonic acid
PubChem CID174370999
Molecular FormulaC4H9BrO6S2
Molecular Weight297.15 g/mol
Exact Mass295.90
IUPAC Name2-(bromomethyl)propane-1,3-disulfonic acid
SMILESO=S(=O)(O)CC(CBr)CS(=O)(=O)O
InChIInChI=1S/C4H9BrO6S2/c5-1-4(2-12(6,7)8)3-13(9,10)11/h4H,1-3H2,(H,6,7,8)(H,9,10,11)
InChIKeySNMTZTJRDCYQNB-UHFFFAOYSA-N
XLogP-0.23
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)propane-1,3-disulfonic acid?
The IUPAC name of 2-(bromomethyl)propane-1,3-disulfonic acid (CID 174370999) is 2-(bromomethyl)propane-1,3-disulfonic acid.
What is the SMILES notation for 2-(bromomethyl)propane-1,3-disulfonic acid?
The canonical SMILES for 2-(bromomethyl)propane-1,3-disulfonic acid is O=S(=O)(O)CC(CBr)CS(=O)(=O)O.
What is the InChIKey of 2-(bromomethyl)propane-1,3-disulfonic acid?
The InChIKey is SNMTZTJRDCYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO6S2/c5-1-4(2-12(6,7)8)3-13(9,10)11/h4H,1-3H2,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-(bromomethyl)propane-1,3-disulfonic acid?
2-(bromomethyl)propane-1,3-disulfonic acid has a molecular weight of 297.15 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)propane-1,3-disulfonic acid is sourced from PubChem (CID 174370999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).