(3-ethoxyoxolan-3-yl)methanesulfinic acid

C7H14O4S — CID 115019891

IUPAC(3-ethoxyoxolan-3-yl)methanesulfinic acid
SMILESCCOC1(CS(=O)O)CCOC1
InChIInChI=1S/C7H14O4S/c1-2-11-7(6-12(8)9)3-4-10-5-7/h2-6H2,1H3,(H,8,9)
InChIKeyVMDHCVFSCQXWFK-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.40
Rot. Bonds4

About (3-ethoxyoxolan-3-yl)methanesulfinic acid

(3-ethoxyoxolan-3-yl)methanesulfinic acid (PubChem CID 115019891) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is (3-ethoxyoxolan-3-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-ethoxyoxolan-3-yl)methanesulfinic acid
PubChem CID115019891
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name(3-ethoxyoxolan-3-yl)methanesulfinic acid
SMILESCCOC1(CS(=O)O)CCOC1
InChIInChI=1S/C7H14O4S/c1-2-11-7(6-12(8)9)3-4-10-5-7/h2-6H2,1H3,(H,8,9)
InChIKeyVMDHCVFSCQXWFK-UHFFFAOYSA-N
XLogP0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyoxolan-3-yl)methanesulfinic acid?
The IUPAC name of (3-ethoxyoxolan-3-yl)methanesulfinic acid (CID 115019891) is (3-ethoxyoxolan-3-yl)methanesulfinic acid.
What is the SMILES notation for (3-ethoxyoxolan-3-yl)methanesulfinic acid?
The canonical SMILES for (3-ethoxyoxolan-3-yl)methanesulfinic acid is CCOC1(CS(=O)O)CCOC1.
What is the InChIKey of (3-ethoxyoxolan-3-yl)methanesulfinic acid?
The InChIKey is VMDHCVFSCQXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-11-7(6-12(8)9)3-4-10-5-7/h2-6H2,1H3,(H,8,9).
What are the key properties of (3-ethoxyoxolan-3-yl)methanesulfinic acid?
(3-ethoxyoxolan-3-yl)methanesulfinic acid has a molecular weight of 194.25 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyoxolan-3-yl)methanesulfinic acid is sourced from PubChem (CID 115019891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).