2,2-dimethylpropyl butane-1-sulfonate

C9H20O3S — CID 5129459

IUPAC2,2-dimethylpropyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C9H20O3S/c1-5-6-7-13(10,11)12-8-9(2,3)4/h5-8H2,1-4H3
InChIKeyWVASOMRMEPRQPM-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds5

About 2,2-dimethylpropyl butane-1-sulfonate

2,2-dimethylpropyl butane-1-sulfonate (PubChem CID 5129459) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl butane-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl butane-1-sulfonate
PubChem CID5129459
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethylpropyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C9H20O3S/c1-5-6-7-13(10,11)12-8-9(2,3)4/h5-8H2,1-4H3
InChIKeyWVASOMRMEPRQPM-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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 2,2-dimethylpropyl butane-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl butane-1-sulfonate (CID 5129459) is 2,2-dimethylpropyl butane-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl butane-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl butane-1-sulfonate is CCCCS(=O)(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl butane-1-sulfonate?
The InChIKey is WVASOMRMEPRQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-5-6-7-13(10,11)12-8-9(2,3)4/h5-8H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl butane-1-sulfonate?
2,2-dimethylpropyl butane-1-sulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl butane-1-sulfonate is sourced from PubChem (CID 5129459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).