4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one

C13H16O13S2 — CID 167202699

IUPAC4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one
SMILESO=C(CC1COS(=O)(=O)O1)CC1OC(=O)OC1CC(=O)CC1COS(=O)(=O)O1
InChIInChI=1S/C13H16O13S2/c14-7(1-9-5-21-27(17,18)25-9)3-11-12(24-13(16)23-11)4-8(15)2-10-6-22-28(19,20)26-10/h9-12H,1-6H2
InChIKeyBSLBFWPRTMTVAQ-UHFFFAOYSA-N
MW444.39 g/mol
LogP-1.09
Rot. Bonds8

About 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one

4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one (PubChem CID 167202699) has the molecular formula C13H16O13S2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one
PubChem CID167202699
Molecular FormulaC13H16O13S2
Molecular Weight444.39 g/mol
Exact Mass444.00
IUPAC Name4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one
SMILESO=C(CC1COS(=O)(=O)O1)CC1OC(=O)OC1CC(=O)CC1COS(=O)(=O)O1
InChIInChI=1S/C13H16O13S2/c14-7(1-9-5-21-27(17,18)25-9)3-11-12(24-13(16)23-11)4-8(15)2-10-6-22-28(19,20)26-10/h9-12H,1-6H2
InChIKeyBSLBFWPRTMTVAQ-UHFFFAOYSA-N
XLogP-1.09
TPSA174.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one with MolForge

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Related Compounds

bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
[(4R)-2,2-dioxo-1,3,2-dioxathiolan-4-yl]methyl ethanesulfonate
CID 129389133
4-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)butyl hydrogen sulfate
CID 163555955
(4S)-4-(butoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 90323097
2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)acetic acid
CID 54244511
4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
CID 67427940
(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
CID 131845339
4,5-bis(methoxymethyl)-1,3-dioxolan-2-one
CID 18353942
[(4S,7S)-7-(hydroxymethyl)-2,2-dioxo-1,3,2-dioxathiepan-4-yl]methanol
CID 15417110
(4S,5S)-2-oxo-1,3-dioxolane-4,5-dicarboxylic acid
CID 102101581
[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-(2-oxo-1,3-dioxolan-4-yl)methyl] methyl sulfate
CID 170116359
6-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2,2-dioxo-1,3,7,9-tetraoxa-2λ6-thiaspiro[4.5]decan-8-one
CID 170116251

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one?
The IUPAC name of 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one (CID 167202699) is 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one is O=C(CC1COS(=O)(=O)O1)CC1OC(=O)OC1CC(=O)CC1COS(=O)(=O)O1.
What is the InChIKey of 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one?
The InChIKey is BSLBFWPRTMTVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O13S2/c14-7(1-9-5-21-27(17,18)25-9)3-11-12(24-13(16)23-11)4-8(15)2-10-6-22-28(19,20)26-10/h9-12H,1-6H2.
What are the key properties of 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one?
4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one has a molecular weight of 444.39 g/mol, XLogP of -1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3-(2,2-dioxo-1,3,2-dioxathiolan-4-yl)-2-oxopropyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 167202699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).