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68488-87-9 molecular structure
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{[hydroxy(sulfanidyl)phosphoryl]oxy}phosphonic acid

ChemBase ID: 2161
Molecular Formular: H3O6P2S-
Molecular Mass: 193.032742
Monoisotopic Mass: 192.91255708
SMILES and InChIs

SMILES:
OP(=O)(O)O[P@](=O)(O)[S-]
Canonical SMILES:
[S-][P@](=O)(OP(=O)(O)O)O
InChI:
InChI=1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1
InChIKey:
HWTUHTNZLQJJEV-UHFFFAOYSA-M

Cite this record

CBID:2161 http://www.chembase.cn/molecule-2161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[hydroxy(sulfanidyl)phosphoryl]oxy}phosphonic acid
IUPAC Traditional name
H3O6P2S
Synonyms
Thiopyrophosphate
CAS Number
68488-87-9
PubChem SID
46505749
160965615
PubChem CID
5289158

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8891724  H Acceptors
H Donor LogD (pH = 5.5) -4.4529324 
LogD (pH = 7.4) -4.9417567  Log P -0.6963213 
Molar Refractivity 32.394 cm3 Polarizability 13.467893 Å3
Polar Surface Area 104.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02423 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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