spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide

C11H12O5S2 — CID 176765853

IUPACspiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
SMILESO=S1CCC2(CC1)Oc1ccccc1S(=O)(=O)O2
InChIInChI=1S/C11H12O5S2/c12-17-7-5-11(6-8-17)15-9-3-1-2-4-10(9)18(13,14)16-11/h1-4H,5-8H2
InChIKeyXSKXWYNGPQZHBC-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.02
Rot. Bonds

About spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide

spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide (PubChem CID 176765853) has the molecular formula C11H12O5S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide.

Molecular Properties

Compound Namespiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
PubChem CID176765853
Molecular FormulaC11H12O5S2
Molecular Weight288.35 g/mol
Exact Mass288.01
IUPAC Namespiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide
SMILESO=S1CCC2(CC1)Oc1ccccc1S(=O)(=O)O2
InChIInChI=1S/C11H12O5S2/c12-17-7-5-11(6-8-17)15-9-3-1-2-4-10(9)18(13,14)16-11/h1-4H,5-8H2
InChIKeyXSKXWYNGPQZHBC-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-3-methyl-2,4,1λ6-benzodioxathiine 1,1-dioxide
CID 176765807
spiro[2H-4,1λ6,2-benzoxathiazine-3,1'-cyclopropane] 1,1-dioxide
CID 175366250
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
2-fluoro-2-phenyl-1,3λ6-benzoxathiole 3,3-dioxide
CID 162451918
2,1lambda6,3lambda6-benzoxadithiole 1,1,3,3-tetraoxide
CID 613180
1'-methylspiro[1,3-benzodioxole-2,3'-pyrrolidine]
CID 545804
1,4-diiodo-6,6-dioxobenzo[c][1,5,2]benzodioxathiocin-12-one
CID 172504814
4-deuteriospiro[1,3-benzodioxole-2,1'-cyclohexane]
CID 10655331
3,3,12,12-tetraoxo-2,4-dioxa-3λ6,12λ6-dithia-1-azatricyclo[7.2.1.05,10]dodeca-5(10),6,8-trien-11-one
CID 140521011
2-methylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440618
2,2'-spirobi[1,3-benzodioxole]
CID 10977219

Frequently Asked Questions

What is the IUPAC name of spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide?
The IUPAC name of spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide (CID 176765853) is spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide.
What is the SMILES notation for spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide?
The canonical SMILES for spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide is O=S1CCC2(CC1)Oc1ccccc1S(=O)(=O)O2.
What is the InChIKey of spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide?
The InChIKey is XSKXWYNGPQZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S2/c12-17-7-5-11(6-8-17)15-9-3-1-2-4-10(9)18(13,14)16-11/h1-4H,5-8H2.
What are the key properties of spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide?
spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide has a molecular weight of 288.35 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,4,1λ6-benzodioxathiine-3,4'-thiane] 1,1,1'-trioxide is sourced from PubChem (CID 176765853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).