2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate

C9H18O3S — CID 102033535

IUPAC2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-8(2)6-13(10,11)12-7-9(3,4)5/h1,6-7H2,2-5H3
InChIKeyHCJPRMMAOQZLGR-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.96
Rot. Bonds4

About 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate

2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate (PubChem CID 102033535) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate
PubChem CID102033535
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)OCC(C)(C)C
InChIInChI=1S/C9H18O3S/c1-8(2)6-13(10,11)12-7-9(3,4)5/h1,6-7H2,2-5H3
InChIKeyHCJPRMMAOQZLGR-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methylprop-2-ene-1-sulfinate
CID 11286560
Propyl 3-methylbut-2-ene-1-sulfinate
CID 14934780
Ethyl 4-methylpent-4-ene-1-sulfonate
CID 134894653
Neopentyl 1-butanesulfonate
CID 5129459
Propyl 2-methylprop-2-ene-1-sulfonate
CID 19063512
Methyl 2-methylprop-2-ene-1-sulfonate
CID 21539882
Ethyl 2-methylprop-2-ene-1-sulfonate
CID 21539884
2,2-Dimethylpropyl butane-2-sulfonate
CID 23554014
2-Methylprop-1-enyl propane-1-sulfinate;propane
CID 54332842
2,2-Dimethylpropyl 2,2-dimethylpropane-1-sulfonate
CID 58961374
2-Methylprop-1-enyl ethanesulfonate
CID 88813306
Bis(ethenyl) 2-methylprop-2-ene-1,1-disulfonate
CID 91003557

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate (CID 102033535) is 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate?
The InChIKey is HCJPRMMAOQZLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)6-13(10,11)12-7-9(3,4)5/h1,6-7H2,2-5H3.
What are the key properties of 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate?
2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate has a molecular weight of 206.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 102033535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).