3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate

C8H11O5S- — CID 155142403

IUPAC3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate
SMILESCC(CC1CC(=O)OC1=O)CS(=O)[O-]
InChIInChI=1S/C8H12O5S/c1-5(4-14(11)12)2-6-3-7(9)13-8(6)10/h5-6H,2-4H2,1H3,(H,11,12)/p-1
InChIKeySKIUVNDSNBNXBS-UHFFFAOYSA-M
MW219.24 g/mol
LogP-0.02
Rot. Bonds4

About 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate

3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate (PubChem CID 155142403) has the molecular formula C8H11O5S- and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate.

Molecular Properties

Compound Name3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate
PubChem CID155142403
Molecular FormulaC8H11O5S-
Molecular Weight219.24 g/mol
Exact Mass219.03
IUPAC Name3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate
SMILESCC(CC1CC(=O)OC1=O)CS(=O)[O-]
InChIInChI=1S/C8H12O5S/c1-5(4-14(11)12)2-6-3-7(9)13-8(6)10/h5-6H,2-4H2,1H3,(H,11,12)/p-1
InChIKeySKIUVNDSNBNXBS-UHFFFAOYSA-M
XLogP-0.02
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate?
The IUPAC name of 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate (CID 155142403) is 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate.
What is the SMILES notation for 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate?
The canonical SMILES for 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate is CC(CC1CC(=O)OC1=O)CS(=O)[O-].
What is the InChIKey of 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate?
The InChIKey is SKIUVNDSNBNXBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O5S/c1-5(4-14(11)12)2-6-3-7(9)13-8(6)10/h5-6H,2-4H2,1H3,(H,11,12)/p-1.
What are the key properties of 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate?
3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate has a molecular weight of 219.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfinate is sourced from PubChem (CID 155142403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).