1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate

C6H8O8S2-2 — CID 57300873

IUPAC1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate
SMILESO=C(O)C(CCC(C(=O)O)S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C6H10O8S2/c7-5(8)3(15(11)12)1-2-4(6(9)10)16(13)14/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14)/p-2
InChIKeyFOUZQCOEOGDHGC-UHFFFAOYSA-L
MW272.26 g/mol
LogP-1.57
Rot. Bonds7

About 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate

1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate (PubChem CID 57300873) has the molecular formula C6H8O8S2-2 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate.

Molecular Properties

Compound Name1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate
PubChem CID57300873
Molecular FormulaC6H8O8S2-2
Molecular Weight272.26 g/mol
Exact Mass271.97
IUPAC Name1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate
SMILESO=C(O)C(CCC(C(=O)O)S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C6H10O8S2/c7-5(8)3(15(11)12)1-2-4(6(9)10)16(13)14/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14)/p-2
InChIKeyFOUZQCOEOGDHGC-UHFFFAOYSA-L
XLogP-1.57
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
(2S)-2-amino-1-hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 174440581
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
2-(difluoromethylsulfinyl)butanoic acid
CID 105355652
[[(1S)-1-carboxyethyl]amino]methanesulfinate
CID 175300464
2-propylsulfinylbutanoic acid
CID 61304744
1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
CID 57316693
3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
CID 59095994
(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
CID 59095989
(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
CID 174452420
1-oxo-1-pentoxybutane-2-sulfinate
CID 91361267
dipotassium;carbonothioic O,S-acid;sulfite
CID 175302282

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate?
The IUPAC name of 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate (CID 57300873) is 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate.
What is the SMILES notation for 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate?
The canonical SMILES for 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate is O=C(O)C(CCC(C(=O)O)S(=O)[O-])S(=O)[O-].
What is the InChIKey of 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate?
The InChIKey is FOUZQCOEOGDHGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O8S2/c7-5(8)3(15(11)12)1-2-4(6(9)10)16(13)14/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H,13,14)/p-2.
What are the key properties of 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate?
1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate has a molecular weight of 272.26 g/mol, XLogP of -1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-1,6-dioxohexane-2,5-disulfinate is sourced from PubChem (CID 57300873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).