3-methylbutane-2-sulfonyl bromide

C5H11BrO2S — CID 87941804

IUPAC3-methylbutane-2-sulfonyl bromide
SMILESCC(C)C(C)S(=O)(=O)Br
InChIInChI=1S/C5H11BrO2S/c1-4(2)5(3)9(6,7)8/h4-5H,1-3H3
InChIKeyKNLHELXGTGEGQI-UHFFFAOYSA-N
MW215.11 g/mol
LogP1.76
Rot. Bonds2

About 3-methylbutane-2-sulfonyl bromide

3-methylbutane-2-sulfonyl bromide (PubChem CID 87941804) has the molecular formula C5H11BrO2S and a molecular weight of 215.11 g/mol. Its IUPAC name is 3-methylbutane-2-sulfonyl bromide.

Molecular Properties

Compound Name3-methylbutane-2-sulfonyl bromide
PubChem CID87941804
Molecular FormulaC5H11BrO2S
Molecular Weight215.11 g/mol
Exact Mass213.97
IUPAC Name3-methylbutane-2-sulfonyl bromide
SMILESCC(C)C(C)S(=O)(=O)Br
InChIInChI=1S/C5H11BrO2S/c1-4(2)5(3)9(6,7)8/h4-5H,1-3H3
InChIKeyKNLHELXGTGEGQI-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.11
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-2-sulfonyl bromide?
The IUPAC name of 3-methylbutane-2-sulfonyl bromide (CID 87941804) is 3-methylbutane-2-sulfonyl bromide.
What is the SMILES notation for 3-methylbutane-2-sulfonyl bromide?
The canonical SMILES for 3-methylbutane-2-sulfonyl bromide is CC(C)C(C)S(=O)(=O)Br.
What is the InChIKey of 3-methylbutane-2-sulfonyl bromide?
The InChIKey is KNLHELXGTGEGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO2S/c1-4(2)5(3)9(6,7)8/h4-5H,1-3H3.
What are the key properties of 3-methylbutane-2-sulfonyl bromide?
3-methylbutane-2-sulfonyl bromide has a molecular weight of 215.11 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-2-sulfonyl bromide is sourced from PubChem (CID 87941804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).