[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid

CH4F2O9P2S — CID 87348536

IUPAC[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)P(=O)(O)OS(=O)(=O)O
InChIInChI=1S/CH4F2O9P2S/c2-1(3,13(4,5)6)14(7,8)12-15(9,10)11/h(H,7,8)(H2,4,5,6)(H,9,10,11)
InChIKeyPCPCZUJPAZQFJG-UHFFFAOYSA-N
MW292.05 g/mol
LogP-0.28
Rot. Bonds4

About [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid

[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid (PubChem CID 87348536) has the molecular formula CH4F2O9P2S and a molecular weight of 292.05 g/mol. Its IUPAC name is [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid
PubChem CID87348536
Molecular FormulaCH4F2O9P2S
Molecular Weight292.05 g/mol
Exact Mass291.90
IUPAC Name[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)P(=O)(O)OS(=O)(=O)O
InChIInChI=1S/CH4F2O9P2S/c2-1(3,13(4,5)6)14(7,8)12-15(9,10)11/h(H,7,8)(H2,4,5,6)(H,9,10,11)
InChIKeyPCPCZUJPAZQFJG-UHFFFAOYSA-N
XLogP-0.28
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium;trisodium;hydride;sulfo dihydrogen phosphate
CID 173350436
bis(sulfo dihydrogen phosphate);sulfuric acid
CID 173418337
azane;sulfo dihydrogen phosphate
CID 173203542
[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 102047871
[hydroxy(sulfooxy)phosphoryl]phosphonic acid
CID 150163051
azane;sulfo dihydrogen phosphate;zinc
CID 175237614
dihydroxyphosphinothioyl hydrogen sulfate
CID 174609403
diaminophosphoryl hydrogen sulfate
CID 174774826
trifluoro(methanidylsulfonyl)methane
CID 22078458
[hydroxy(sulfooxy)phosphoryl] methanesulfonate
CID 150540601
nitro sulfo hydrogen phosphate
CID 154295491
strontium;hydride;trifluoromethanesulfonic acid
CID 173218356

Frequently Asked Questions

What is the IUPAC name of [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid (CID 87348536) is [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid is O=P(O)(O)C(F)(F)P(=O)(O)OS(=O)(=O)O.
What is the InChIKey of [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid?
The InChIKey is PCPCZUJPAZQFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4F2O9P2S/c2-1(3,13(4,5)6)14(7,8)12-15(9,10)11/h(H,7,8)(H2,4,5,6)(H,9,10,11).
What are the key properties of [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid?
[difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid has a molecular weight of 292.05 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[hydroxy(sulfooxy)phosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 87348536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).