1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate

C13H19O8S- — CID 153432683

IUPAC1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate
SMILESO=C(CC1CCOC1)C(C(=O)OCC1CCOC1)S(=O)(=O)[O-]
InChIInChI=1S/C13H20O8S/c14-11(5-9-1-3-19-6-9)12(22(16,17)18)13(15)21-8-10-2-4-20-7-10/h9-10,12H,1-8H2,(H,16,17,18)/p-1
InChIKeyXBCGMJQAOLTEJY-UHFFFAOYSA-M
MW335.35 g/mol
LogP-0.52
Rot. Bonds7

About 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate

1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate (PubChem CID 153432683) has the molecular formula C13H19O8S- and a molecular weight of 335.35 g/mol. Its IUPAC name is 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate.

Molecular Properties

Compound Name1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate
PubChem CID153432683
Molecular FormulaC13H19O8S-
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate
SMILESO=C(CC1CCOC1)C(C(=O)OCC1CCOC1)S(=O)(=O)[O-]
InChIInChI=1S/C13H20O8S/c14-11(5-9-1-3-19-6-9)12(22(16,17)18)13(15)21-8-10-2-4-20-7-10/h9-10,12H,1-8H2,(H,16,17,18)/p-1
InChIKeyXBCGMJQAOLTEJY-UHFFFAOYSA-M
XLogP-0.52
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-3-ylmethyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433872
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
fluoro 2-(oxolan-3-yl)acetate
CID 176972898
3-methyl-1-(oxolan-3-yl)pentan-2-one
CID 103986310
oxolan-3-ylmethyl 5-amino-2-methylpentanoate
CID 104686029
sodium oxolan-3-ylmethanesulfonate
CID 23670188
oxolan-3-ylmethyl (2R)-2-amino-2-phenylacetate
CID 54977387
oxolan-3-ylmethyl 6-amino-2-methylheptanoate
CID 65284885
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
CID 54977339
oxolan-3-ylmethyl 3-(ethylamino)propanoate
CID 62329002
O-(oxolan-3-ylmethyl)hydroxylamine
CID 25137671

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate?
The IUPAC name of 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate (CID 153432683) is 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate.
What is the SMILES notation for 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate?
The canonical SMILES for 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate is O=C(CC1CCOC1)C(C(=O)OCC1CCOC1)S(=O)(=O)[O-].
What is the InChIKey of 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate?
The InChIKey is XBCGMJQAOLTEJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O8S/c14-11(5-9-1-3-19-6-9)12(22(16,17)18)13(15)21-8-10-2-4-20-7-10/h9-10,12H,1-8H2,(H,16,17,18)/p-1.
What are the key properties of 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate?
1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate has a molecular weight of 335.35 g/mol, XLogP of -0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-4-(oxolan-3-yl)-1-(oxolan-3-ylmethoxy)butane-2-sulfonate is sourced from PubChem (CID 153432683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).