2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate

C10H22O3S — CID 58961374

IUPAC2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate
SMILESCC(C)(C)COS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C10H22O3S/c1-9(2,3)7-13-14(11,12)8-10(4,5)6/h7-8H2,1-6H3
InChIKeyJNNAHTFJQZZTBO-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.42
Rot. Bonds3

About 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate

2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate (PubChem CID 58961374) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate
PubChem CID58961374
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Name2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate
SMILESCC(C)(C)COS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C10H22O3S/c1-9(2,3)7-13-14(11,12)8-10(4,5)6/h7-8H2,1-6H3
InChIKeyJNNAHTFJQZZTBO-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.42
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 2,2-dimethylpropane-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate (CID 58961374) is 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate is CC(C)(C)COS(=O)(=O)CC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate?
The InChIKey is JNNAHTFJQZZTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-9(2,3)7-13-14(11,12)8-10(4,5)6/h7-8H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate?
2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate has a molecular weight of 222.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,2-dimethylpropane-1-sulfonate is sourced from PubChem (CID 58961374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).