(3-ethoxyoxolan-3-yl)methanesulfinate

C7H13O4S- — CID 115019890

IUPAC(3-ethoxyoxolan-3-yl)methanesulfinate
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)/p-1
InChIKeyVMDHCVFSCQXWFK-UHFFFAOYSA-M
MW193.24 g/mol
LogP0.06
Rot. Bonds4

About (3-ethoxyoxolan-3-yl)methanesulfinate

(3-ethoxyoxolan-3-yl)methanesulfinate (PubChem CID 115019890) has the molecular formula C7H13O4S- and a molecular weight of 193.24 g/mol. Its IUPAC name is (3-ethoxyoxolan-3-yl)methanesulfinate.

Molecular Properties

Compound Name(3-ethoxyoxolan-3-yl)methanesulfinate
PubChem CID115019890
Molecular FormulaC7H13O4S-
Molecular Weight193.24 g/mol
Exact Mass193.05
IUPAC Name(3-ethoxyoxolan-3-yl)methanesulfinate
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)/p-1
InChIKeyVMDHCVFSCQXWFK-UHFFFAOYSA-M
XLogP0.06
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)methanesulfinate?
The IUPAC name of (3-ethoxyoxolan-3-yl)methanesulfinate (CID 115019890) is (3-ethoxyoxolan-3-yl)methanesulfinate.
What is the SMILES notation for (3-ethoxyoxolan-3-yl)methanesulfinate?
The canonical SMILES for (3-ethoxyoxolan-3-yl)methanesulfinate is CCOC1(CS(=O)[O-])CCOC1.
What is the InChIKey of (3-ethoxyoxolan-3-yl)methanesulfinate?
The InChIKey is VMDHCVFSCQXWFK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of (3-ethoxyoxolan-3-yl)methanesulfinate?
(3-ethoxyoxolan-3-yl)methanesulfinate has a molecular weight of 193.24 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyoxolan-3-yl)methanesulfinate is sourced from PubChem (CID 115019890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).