propan-2-yl 2-methylbutane-2-sulfonate

C8H18O3S — CID 22436775

IUPACpropan-2-yl 2-methylbutane-2-sulfonate
SMILESCCC(C)(C)S(=O)(=O)OC(C)C
InChIInChI=1S/C8H18O3S/c1-6-8(4,5)12(9,10)11-7(2)3/h7H,6H2,1-5H3
InChIKeyHDFNDZZXBCHADD-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.93
Rot. Bonds4

About propan-2-yl 2-methylbutane-2-sulfonate

propan-2-yl 2-methylbutane-2-sulfonate (PubChem CID 22436775) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is propan-2-yl 2-methylbutane-2-sulfonate.

Molecular Properties

Compound Namepropan-2-yl 2-methylbutane-2-sulfonate
PubChem CID22436775
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Namepropan-2-yl 2-methylbutane-2-sulfonate
SMILESCCC(C)(C)S(=O)(=O)OC(C)C
InChIInChI=1S/C8H18O3S/c1-6-8(4,5)12(9,10)11-7(2)3/h7H,6H2,1-5H3
InChIKeyHDFNDZZXBCHADD-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.93
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 propan-2-yl 2-methylbutane-2-sulfonate?
The IUPAC name of propan-2-yl 2-methylbutane-2-sulfonate (CID 22436775) is propan-2-yl 2-methylbutane-2-sulfonate.
What is the SMILES notation for propan-2-yl 2-methylbutane-2-sulfonate?
The canonical SMILES for propan-2-yl 2-methylbutane-2-sulfonate is CCC(C)(C)S(=O)(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylbutane-2-sulfonate?
The InChIKey is HDFNDZZXBCHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-6-8(4,5)12(9,10)11-7(2)3/h7H,6H2,1-5H3.
What are the key properties of propan-2-yl 2-methylbutane-2-sulfonate?
propan-2-yl 2-methylbutane-2-sulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylbutane-2-sulfonate is sourced from PubChem (CID 22436775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).