2-phenylsulfanylethylphosphonic acid

C8H11O3PS — CID 18534509

IUPAC2-phenylsulfanylethylphosphonic acid
SMILESO=P(O)(O)CCSc1ccccc1
InChIInChI=1S/C8H11O3PS/c9-12(10,11)6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
InChIKeyYJMQYJYNOADBDV-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.96
Rot. Bonds4

About 2-phenylsulfanylethylphosphonic acid

2-phenylsulfanylethylphosphonic acid (PubChem CID 18534509) has the molecular formula C8H11O3PS and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-phenylsulfanylethylphosphonic acid.

Molecular Properties

Compound Name2-phenylsulfanylethylphosphonic acid
PubChem CID18534509
Molecular FormulaC8H11O3PS
Molecular Weight218.21 g/mol
Exact Mass218.02
IUPAC Name2-phenylsulfanylethylphosphonic acid
SMILESO=P(O)(O)CCSc1ccccc1
InChIInChI=1S/C8H11O3PS/c9-12(10,11)6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
InChIKeyYJMQYJYNOADBDV-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylsulfanylethylphosphonic acid?
The IUPAC name of 2-phenylsulfanylethylphosphonic acid (CID 18534509) is 2-phenylsulfanylethylphosphonic acid.
What is the SMILES notation for 2-phenylsulfanylethylphosphonic acid?
The canonical SMILES for 2-phenylsulfanylethylphosphonic acid is O=P(O)(O)CCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethylphosphonic acid?
The InChIKey is YJMQYJYNOADBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O3PS/c9-12(10,11)6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11).
What are the key properties of 2-phenylsulfanylethylphosphonic acid?
2-phenylsulfanylethylphosphonic acid has a molecular weight of 218.21 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethylphosphonic acid is sourced from PubChem (CID 18534509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).