methyl 2-methylbutane-1-sulfonate

C6H14O3S — CID 20609497

IUPACmethyl 2-methylbutane-1-sulfonate
SMILESCCC(C)CS(=O)(=O)OC
InChIInChI=1S/C6H14O3S/c1-4-6(2)5-10(7,8)9-3/h6H,4-5H2,1-3H3
InChIKeyBPXLKNGLSBYUQL-UHFFFAOYSA-N
MW166.24 g/mol
LogP1.01
Rot. Bonds4

About methyl 2-methylbutane-1-sulfonate

methyl 2-methylbutane-1-sulfonate (PubChem CID 20609497) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is methyl 2-methylbutane-1-sulfonate.

Molecular Properties

Compound Namemethyl 2-methylbutane-1-sulfonate
PubChem CID20609497
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Namemethyl 2-methylbutane-1-sulfonate
SMILESCCC(C)CS(=O)(=O)OC
InChIInChI=1S/C6H14O3S/c1-4-6(2)5-10(7,8)9-3/h6H,4-5H2,1-3H3
InChIKeyBPXLKNGLSBYUQL-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylbutane-1-sulfonate?
The IUPAC name of methyl 2-methylbutane-1-sulfonate (CID 20609497) is methyl 2-methylbutane-1-sulfonate.
What is the SMILES notation for methyl 2-methylbutane-1-sulfonate?
The canonical SMILES for methyl 2-methylbutane-1-sulfonate is CCC(C)CS(=O)(=O)OC.
What is the InChIKey of methyl 2-methylbutane-1-sulfonate?
The InChIKey is BPXLKNGLSBYUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-4-6(2)5-10(7,8)9-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-methylbutane-1-sulfonate?
methyl 2-methylbutane-1-sulfonate has a molecular weight of 166.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylbutane-1-sulfonate is sourced from PubChem (CID 20609497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).