1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid

C7H14O5S — CID 87931342

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
SMILESCC(C1COC(C)(C)O1)S(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-5(13(8,9)10)6-4-11-7(2,3)12-6/h5-6H,4H2,1-3H3,(H,8,9,10)
InChIKeyCMRYFLBIAUDFLH-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.41
Rot. Bonds2

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid

1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid (PubChem CID 87931342) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
PubChem CID87931342
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
SMILESCC(C1COC(C)(C)O1)S(=O)(=O)O
InChIInChI=1S/C7H14O5S/c1-5(13(8,9)10)6-4-11-7(2,3)12-6/h5-6H,4H2,1-3H3,(H,8,9,10)
InChIKeyCMRYFLBIAUDFLH-UHFFFAOYSA-N
XLogP0.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid (CID 87931342) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid is CC(C1COC(C)(C)O1)S(=O)(=O)O.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid?
The InChIKey is CMRYFLBIAUDFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-5(13(8,9)10)6-4-11-7(2,3)12-6/h5-6H,4H2,1-3H3,(H,8,9,10).
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid is sourced from PubChem (CID 87931342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).