Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Monoalkyl phosphates

Organic compounds

Organophosphorus compounds

Organic phosphoric acids and derivatives

Phosphate esters

Calculated Property

kind Value Source
logP -1.7 ALOGPS
logS -1.3 ALOGPS
Water Solubility 1.62e+01 g/l ALOGPS
logP -4 ChemAxon
IUPAC Name {[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid ChemAxon
Traditional IUPAC Name 1,6-di-O-phosphono-D-allitol ChemAxon
Molecular Weight 342.1316 ChemAxon
Monoisotopic Weight 342.011699 ChemAxon
SMILES O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O ChemAxon
Molecular Formula C6H16O12P2 ChemAxon
InChI InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5+,6+/m1/s1 ChemAxon
Polar Surface Area (PSA) 214.44 ChemAxon
Refractivity 60.15 ChemAxon
Polarizability 26.01 ChemAxon
Rotatable Bond Count 9 ChemAxon
H Bond Acceptor Count 10 ChemAxon
H Bond Donor Count 8 ChemAxon
pKa (strongest acidic) 1.19 ChemAxon
pKa (strongest basic) -3.5 ChemAxon
Physiological Charge -4 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon