2-hydroxyethylsulfanylphosphonic acid

C2H7O4PS — CID 23423276

IUPAC2-hydroxyethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCO
InChIInChI=1S/C2H7O4PS/c3-1-2-8-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
InChIKeyXAKXQBZQPSPVCF-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.20
Rot. Bonds3

About 2-hydroxyethylsulfanylphosphonic acid

2-hydroxyethylsulfanylphosphonic acid (PubChem CID 23423276) has the molecular formula C2H7O4PS and a molecular weight of 158.11 g/mol. Its IUPAC name is 2-hydroxyethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-hydroxyethylsulfanylphosphonic acid
PubChem CID23423276
Molecular FormulaC2H7O4PS
Molecular Weight158.11 g/mol
Exact Mass157.98
IUPAC Name2-hydroxyethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCO
InChIInChI=1S/C2H7O4PS/c3-1-2-8-7(4,5)6/h3H,1-2H2,(H2,4,5,6)
InChIKeyXAKXQBZQPSPVCF-UHFFFAOYSA-N
XLogP-0.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfanylphosphonic acid?
The IUPAC name of 2-hydroxyethylsulfanylphosphonic acid (CID 23423276) is 2-hydroxyethylsulfanylphosphonic acid.
What is the SMILES notation for 2-hydroxyethylsulfanylphosphonic acid?
The canonical SMILES for 2-hydroxyethylsulfanylphosphonic acid is O=P(O)(O)SCCO.
What is the InChIKey of 2-hydroxyethylsulfanylphosphonic acid?
The InChIKey is XAKXQBZQPSPVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7O4PS/c3-1-2-8-7(4,5)6/h3H,1-2H2,(H2,4,5,6).
What are the key properties of 2-hydroxyethylsulfanylphosphonic acid?
2-hydroxyethylsulfanylphosphonic acid has a molecular weight of 158.11 g/mol, XLogP of -0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanylphosphonic acid is sourced from PubChem (CID 23423276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).