butan-2-yl 2-methylbutane-2-sulfonate

C9H20O3S — CID 22436804

IUPACbutan-2-yl 2-methylbutane-2-sulfonate
SMILESCCC(C)OS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C9H20O3S/c1-6-8(3)12-13(10,11)9(4,5)7-2/h8H,6-7H2,1-5H3
InChIKeyJSXOQJRWFZJNSZ-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.32
Rot. Bonds5

About butan-2-yl 2-methylbutane-2-sulfonate

butan-2-yl 2-methylbutane-2-sulfonate (PubChem CID 22436804) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is butan-2-yl 2-methylbutane-2-sulfonate.

Molecular Properties

Compound Namebutan-2-yl 2-methylbutane-2-sulfonate
PubChem CID22436804
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Namebutan-2-yl 2-methylbutane-2-sulfonate
SMILESCCC(C)OS(=O)(=O)C(C)(C)CC
InChIInChI=1S/C9H20O3S/c1-6-8(3)12-13(10,11)9(4,5)7-2/h8H,6-7H2,1-5H3
InChIKeyJSXOQJRWFZJNSZ-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.32
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 butan-2-yl 2-methylbutane-2-sulfonate?
The IUPAC name of butan-2-yl 2-methylbutane-2-sulfonate (CID 22436804) is butan-2-yl 2-methylbutane-2-sulfonate.
What is the SMILES notation for butan-2-yl 2-methylbutane-2-sulfonate?
The canonical SMILES for butan-2-yl 2-methylbutane-2-sulfonate is CCC(C)OS(=O)(=O)C(C)(C)CC.
What is the InChIKey of butan-2-yl 2-methylbutane-2-sulfonate?
The InChIKey is JSXOQJRWFZJNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-6-8(3)12-13(10,11)9(4,5)7-2/h8H,6-7H2,1-5H3.
What are the key properties of butan-2-yl 2-methylbutane-2-sulfonate?
butan-2-yl 2-methylbutane-2-sulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methylbutane-2-sulfonate is sourced from PubChem (CID 22436804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).