(5,5-dimethyloxolan-3-yl) ethanesulfonate

C8H16O4S — CID 172709984

IUPAC(5,5-dimethyloxolan-3-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1COC(C)(C)C1
InChIInChI=1S/C8H16O4S/c1-4-13(9,10)12-7-5-8(2,3)11-6-7/h7H,4-6H2,1-3H3
InChIKeyFCRKXHICOSKASZ-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.92
Rot. Bonds3

About (5,5-dimethyloxolan-3-yl) ethanesulfonate

(5,5-dimethyloxolan-3-yl) ethanesulfonate (PubChem CID 172709984) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is (5,5-dimethyloxolan-3-yl) ethanesulfonate.

Molecular Properties

Compound Name(5,5-dimethyloxolan-3-yl) ethanesulfonate
PubChem CID172709984
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name(5,5-dimethyloxolan-3-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1COC(C)(C)C1
InChIInChI=1S/C8H16O4S/c1-4-13(9,10)12-7-5-8(2,3)11-6-7/h7H,4-6H2,1-3H3
InChIKeyFCRKXHICOSKASZ-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-methoxy-2,2-dimethyloxolane
CID 118600677
dioxan-4-yl ethanesulfonate
CID 175221375
[2-(5,5-dimethyloxolan-3-yl)oxy-2-methoxyethyl] formate
CID 126663287
(5,5-dimethyloxolan-3-yl)methanesulfonyl chloride
CID 131172408
O-[(5,5-dimethyloxolan-3-yl)methyl] propanethioate
CID 167102790
2-butan-2-yloxy-2-(5,5-dimethyloxolan-3-yl)oxyethanol
CID 123155516
(1-ethanethioylpiperidin-4-yl) ethanesulfonate
CID 174593388
2-(5,5-dimethyloxolan-3-yl)oxy-2-propan-2-yloxyethanol
CID 123899410
(4-methylsulfanylcyclohexyl) ethanesulfonate
CID 175505235
(1,5-dimethyl-3-bicyclo[3.1.1]heptanyl) methanesulfonate
CID 141088256
[(4R,5S)-5-hydroxy-2,2-dimethyloxan-4-yl] carbamate
CID 139541071
(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate
CID 129239842

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyloxolan-3-yl) ethanesulfonate?
The IUPAC name of (5,5-dimethyloxolan-3-yl) ethanesulfonate (CID 172709984) is (5,5-dimethyloxolan-3-yl) ethanesulfonate.
What is the SMILES notation for (5,5-dimethyloxolan-3-yl) ethanesulfonate?
The canonical SMILES for (5,5-dimethyloxolan-3-yl) ethanesulfonate is CCS(=O)(=O)OC1COC(C)(C)C1.
What is the InChIKey of (5,5-dimethyloxolan-3-yl) ethanesulfonate?
The InChIKey is FCRKXHICOSKASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-13(9,10)12-7-5-8(2,3)11-6-7/h7H,4-6H2,1-3H3.
What are the key properties of (5,5-dimethyloxolan-3-yl) ethanesulfonate?
(5,5-dimethyloxolan-3-yl) ethanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyloxolan-3-yl) ethanesulfonate is sourced from PubChem (CID 172709984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).