Basic information
- CAS
23330-83-8- Standard SMILES
O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O- InChIKey
NBTMNFYXJYCQHQ-UHFFFAOYSA-N- Molecular formula
- C6H12O24S6
- Average molar mass
- 660.5 g/mol
- Monoisotopic mass
- 659.8042783
Names & identifiers
- Preferred name
- Cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)
- IUPAC
- (2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate
- English name
- inositol hexasulfate
- Molecular formula
- C6H12O24S6
- Molecular weight
- 660.54
Names & synonyms
DTXSID50946000Cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)RefChem:1082490DTXCID60950097Inositol hexasulfateD-MYO-INOSITOL-HEXASULPHATE23330-83-8CHEMBL3945401IHSInositol hexkissulfateMyoinositol hexasulfatemyo-Inositol hexasulfate
Show more names
myo-Inositol, 1,2,3,4,5,6-hexakis(hydrogen sulfate)
28434-25-5myo-Inositol hexasulfate hexapotassium saltmyo-Inositol hexakissulfateSCHEMBL229321SCHEMBL229322(2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfateSCHEMBL13399464SCHEMBL15953861
Database identifiers
- CAS
23330-83-8- PubChem CID
- 65302
- DTXSID
DTXSID50946000- ChEMBL
CHEMBL3945401- Nikkaji
- J324.815A
Properties
Computed structural properties
- XLogP
- -6
- Topological polar surface area
- 432 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 12
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,110
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 2.63 · 2.63±0.1 g/cm3(Predicted)
- pka
- -4.21 · -4.21±0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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