2-methylpropyl butane-1-sulfonate

C8H18O3S — CID 54203231

IUPAC2-methylpropyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C8H18O3S/c1-4-5-6-12(9,10)11-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyZINQKZHQPFVOKA-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds6

About 2-methylpropyl butane-1-sulfonate

2-methylpropyl butane-1-sulfonate (PubChem CID 54203231) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methylpropyl butane-1-sulfonate.

Molecular Properties

Compound Name2-methylpropyl butane-1-sulfonate
PubChem CID54203231
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name2-methylpropyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC(C)C
InChIInChI=1S/C8H18O3S/c1-4-5-6-12(9,10)11-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyZINQKZHQPFVOKA-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
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 2-methylpropyl butane-1-sulfonate?
The IUPAC name of 2-methylpropyl butane-1-sulfonate (CID 54203231) is 2-methylpropyl butane-1-sulfonate.
What is the SMILES notation for 2-methylpropyl butane-1-sulfonate?
The canonical SMILES for 2-methylpropyl butane-1-sulfonate is CCCCS(=O)(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl butane-1-sulfonate?
The InChIKey is ZINQKZHQPFVOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-5-6-12(9,10)11-7-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylpropyl butane-1-sulfonate?
2-methylpropyl butane-1-sulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl butane-1-sulfonate is sourced from PubChem (CID 54203231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).