1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid

C9H16O5S — CID 71616121

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
SMILESCC1(C)OCC(CC2(S(=O)(=O)O)CC2)O1
InChIInChI=1S/C9H16O5S/c1-8(2)13-6-7(14-8)5-9(3-4-9)15(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyDTYAKZIHBAXOEK-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.95
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid (PubChem CID 71616121) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
PubChem CID71616121
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
SMILESCC1(C)OCC(CC2(S(=O)(=O)O)CC2)O1
InChIInChI=1S/C9H16O5S/c1-8(2)13-6-7(14-8)5-9(3-4-9)15(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyDTYAKZIHBAXOEK-UHFFFAOYSA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.95
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)methyl]cyclopropane-1-sulfonic acid?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid (CID 71616121) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid is CC1(C)OCC(CC2(S(=O)(=O)O)CC2)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid?
The InChIKey is DTYAKZIHBAXOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-8(2)13-6-7(14-8)5-9(3-4-9)15(10,11)12/h7H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 0.95, 3 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)methyl]cyclopropane-1-sulfonic acid is sourced from PubChem (CID 71616121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).