[hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid

C2H8O6P2S — CID 87390653

IUPAC[hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid
SMILESCSOP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C2H8O6P2S/c1-11-8-10(6,7)2-9(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
InChIKeyDCSYMIZSACKVQI-UHFFFAOYSA-N
MW222.09 g/mol
LogP0.60
Rot. Bonds4

About [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid

[hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid (PubChem CID 87390653) has the molecular formula C2H8O6P2S and a molecular weight of 222.09 g/mol. Its IUPAC name is [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid
PubChem CID87390653
Molecular FormulaC2H8O6P2S
Molecular Weight222.09 g/mol
Exact Mass221.95
IUPAC Name[hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid
SMILESCSOP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C2H8O6P2S/c1-11-8-10(6,7)2-9(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
InChIKeyDCSYMIZSACKVQI-UHFFFAOYSA-N
XLogP0.60
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid (CID 87390653) is [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid is CSOP(=O)(O)CP(=O)(O)O.
What is the InChIKey of [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid?
The InChIKey is DCSYMIZSACKVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8O6P2S/c1-11-8-10(6,7)2-9(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5).
What are the key properties of [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid?
[hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid has a molecular weight of 222.09 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methylsulfanyloxy)phosphoryl]methylphosphonic acid is sourced from PubChem (CID 87390653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).