6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

C5H8O12S4 — CID 129060929

IUPAC6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
SMILESO=S1(=O)CS(=O)(=O)OC(CC2OS(=O)(=O)CS(=O)(=O)O2)O1
InChIInChI=1S/C5H8O12S4/c6-18(7)2-19(8,9)15-4(14-18)1-5-16-20(10,11)3-21(12,13)17-5/h4-5H,1-3H2
InChIKeyBKGXNHRKVZQPDR-UHFFFAOYSA-N
MW388.38 g/mol
LogP-2.64
Rot. Bonds2

About 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide

6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide (PubChem CID 129060929) has the molecular formula C5H8O12S4 and a molecular weight of 388.38 g/mol. Its IUPAC name is 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide.

Molecular Properties

Compound Name6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
PubChem CID129060929
Molecular FormulaC5H8O12S4
Molecular Weight388.38 g/mol
Exact Mass387.89
IUPAC Name6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
SMILESO=S1(=O)CS(=O)(=O)OC(CC2OS(=O)(=O)CS(=O)(=O)O2)O1
InChIInChI=1S/C5H8O12S4/c6-18(7)2-19(8,9)15-4(14-18)1-5-16-20(10,11)3-21(12,13)17-5/h4-5H,1-3H2
InChIKeyBKGXNHRKVZQPDR-UHFFFAOYSA-N
XLogP-2.64
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide with MolForge

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Related Compounds

6-[2-(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)ethyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 154586607
(3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 11275189
5-chlorooxathiolane 2,2-dioxide
CID 118871827
4-methyl-6-[(6-methyl-2,2-dioxo-1,3,2-dioxathian-4-yl)methyl]-1,3,2-dioxathiane 2,2-dioxide
CID 146363994
[(4S,7S)-7-(hydroxymethyl)-2,2-dioxo-1,3,2-dioxathiepan-4-yl]methanol
CID 15417110
4,6-dimethyloxathiane 2,2-dioxide
CID 88890246
3-(1,3-oxazolidin-2-ylmethyl)thiane 1,1-dioxide
CID 117225725
bis[(2,2-dioxo-1,3,2-dioxathiolan-4-yl)methyl] carbonate
CID 155156503
4-(ethoxymethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 153262727
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
CID 18615681
2-methyl-1,3-dithietane 1,1,3,3-tetraoxide
CID 89335035
1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide;4-fluoro-1,3-dioxolan-2-one
CID 175563848

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The IUPAC name of 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide (CID 129060929) is 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide.
What is the SMILES notation for 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The canonical SMILES for 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide is O=S1(=O)CS(=O)(=O)OC(CC2OS(=O)(=O)CS(=O)(=O)O2)O1.
What is the InChIKey of 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
The InChIKey is BKGXNHRKVZQPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O12S4/c6-18(7)2-19(8,9)15-4(14-18)1-5-16-20(10,11)3-21(12,13)17-5/h4-5H,1-3H2.
What are the key properties of 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide?
6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide has a molecular weight of 388.38 g/mol, XLogP of -2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-yl)methyl]-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide is sourced from PubChem (CID 129060929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).