3-bromo-2-methylpropane-1-sulfonic acid

C4H9BrO3S — CID 173458122

IUPAC3-bromo-2-methylpropane-1-sulfonic acid
SMILESCC(CBr)CS(=O)(=O)O
InChIInChI=1S/C4H9BrO3S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3,(H,6,7,8)
InChIKeyCNUISBMCHRASJN-UHFFFAOYSA-N
MW217.08 g/mol
LogP0.91
Rot. Bonds3

About 3-bromo-2-methylpropane-1-sulfonic acid

3-bromo-2-methylpropane-1-sulfonic acid (PubChem CID 173458122) has the molecular formula C4H9BrO3S and a molecular weight of 217.08 g/mol. Its IUPAC name is 3-bromo-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-bromo-2-methylpropane-1-sulfonic acid
PubChem CID173458122
Molecular FormulaC4H9BrO3S
Molecular Weight217.08 g/mol
Exact Mass215.95
IUPAC Name3-bromo-2-methylpropane-1-sulfonic acid
SMILESCC(CBr)CS(=O)(=O)O
InChIInChI=1S/C4H9BrO3S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3,(H,6,7,8)
InChIKeyCNUISBMCHRASJN-UHFFFAOYSA-N
XLogP0.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 89285888
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
2-(bromomethyl)propane-1,3-disulfonic acid
CID 174370999
2-methylbutane-1,4-disulfonic acid
CID 23460781
sodium 2-methyl-3-sulfopropan-1-olate
CID 141285329
3-methoxy-2-methylpropane-1-sulfonic acid
CID 118939015
1-bromo-2-methyl-3-propylsulfonylpropane
CID 64995868
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
CID 87204647
CID 87204647
2-sulfanylpropane-1-sulfonic acid
CID 14389616
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3-bromo-2-methylpropane-1-sulfonic acid (CID 173458122) is 3-bromo-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3-bromo-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3-bromo-2-methylpropane-1-sulfonic acid is CC(CBr)CS(=O)(=O)O.
What is the InChIKey of 3-bromo-2-methylpropane-1-sulfonic acid?
The InChIKey is CNUISBMCHRASJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO3S/c1-4(2-5)3-9(6,7)8/h4H,2-3H2,1H3,(H,6,7,8).
What are the key properties of 3-bromo-2-methylpropane-1-sulfonic acid?
3-bromo-2-methylpropane-1-sulfonic acid has a molecular weight of 217.08 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 173458122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).