[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate

C3H11O9P3S — CID 59471498

IUPAC[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OP(O)(=S)OP(=O)(O)O
InChIInChI=1S/C3H11O9P3S/c1-3(2)10-14(7,8)12-15(9,16)11-13(4,5)6/h3H,1-2H3,(H,7,8)(H,9,16)(H2,4,5,6)
InChIKeyCSKLBXPQCMYPEE-UHFFFAOYSA-N
MW316.10 g/mol
LogP0.85
Rot. Bonds6

About [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate

[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate (PubChem CID 59471498) has the molecular formula C3H11O9P3S and a molecular weight of 316.10 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate
PubChem CID59471498
Molecular FormulaC3H11O9P3S
Molecular Weight316.10 g/mol
Exact Mass315.93
IUPAC Name[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OP(O)(=S)OP(=O)(O)O
InChIInChI=1S/C3H11O9P3S/c1-3(2)10-14(7,8)12-15(9,16)11-13(4,5)6/h3H,1-2H3,(H,7,8)(H,9,16)(H2,4,5,6)
InChIKeyCSKLBXPQCMYPEE-UHFFFAOYSA-N
XLogP0.85
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate
CID 59471512
ethane;[hydroxy(phosphonooxy)phosphoryl] propan-2-yl hydrogen phosphate;methane;phosphono propan-2-yl hydrogen phosphate;propan-2-yl dihydrogen phosphate
CID 161098585
tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129302859
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
CID 139957076
dipropan-2-yl hydrogen phosphate;N-methylmethanamine
CID 14117486
fluoro propan-2-yl hydrogen phosphate
CID 22590861
potassium;hydride;propan-2-yl dihydrogen phosphate
CID 173374044
[1-aminoethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57267025
1,2-diaminopropyl phosphono hydrogen phosphate
CID 118556685
ethenyl propan-2-yl hydrogen phosphate
CID 101139347
calcium;dihydrogen phosphate;propan-2-yl hydrogen phosphate
CID 175259848
[hydroxy-[hydroxy-[(E)-4-hydroxy-3-methylbut-2-enoxy]phosphoryl]oxyphosphoryl] propan-2-yl hydrogen phosphate
CID 50914907

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate?
The IUPAC name of [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate (CID 59471498) is [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate?
The canonical SMILES for [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OP(O)(=S)OP(=O)(O)O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate?
The InChIKey is CSKLBXPQCMYPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11O9P3S/c1-3(2)10-14(7,8)12-15(9,16)11-13(4,5)6/h3H,1-2H3,(H,7,8)(H,9,16)(H2,4,5,6).
What are the key properties of [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate?
[hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate has a molecular weight of 316.10 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphinothioyl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 59471498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).