2-methylpropyl 2-methylpropane-1-sulfonate

C8H18O3S — CID 22436787

IUPAC2-methylpropyl 2-methylpropane-1-sulfonate
SMILESCC(C)COS(=O)(=O)CC(C)C
InChIInChI=1S/C8H18O3S/c1-7(2)5-11-12(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyXBJNDZFSRLPXEO-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.64
Rot. Bonds5

About 2-methylpropyl 2-methylpropane-1-sulfonate

2-methylpropyl 2-methylpropane-1-sulfonate (PubChem CID 22436787) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methylpropyl 2-methylpropane-1-sulfonate.

Molecular Properties

Compound Name2-methylpropyl 2-methylpropane-1-sulfonate
PubChem CID22436787
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name2-methylpropyl 2-methylpropane-1-sulfonate
SMILESCC(C)COS(=O)(=O)CC(C)C
InChIInChI=1S/C8H18O3S/c1-7(2)5-11-12(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKeyXBJNDZFSRLPXEO-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.64
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 2-methylpropane-1-sulfonate?
The IUPAC name of 2-methylpropyl 2-methylpropane-1-sulfonate (CID 22436787) is 2-methylpropyl 2-methylpropane-1-sulfonate.
What is the SMILES notation for 2-methylpropyl 2-methylpropane-1-sulfonate?
The canonical SMILES for 2-methylpropyl 2-methylpropane-1-sulfonate is CC(C)COS(=O)(=O)CC(C)C.
What is the InChIKey of 2-methylpropyl 2-methylpropane-1-sulfonate?
The InChIKey is XBJNDZFSRLPXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-7(2)5-11-12(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methylpropyl 2-methylpropane-1-sulfonate?
2-methylpropyl 2-methylpropane-1-sulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methylpropane-1-sulfonate is sourced from PubChem (CID 22436787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).