(4-methylsulfanylphenyl)phosphonic acid

C7H9O3PS — CID 12670617

IUPAC(4-methylsulfanylphenyl)phosphonic acid
SMILESCSc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C7H9O3PS/c1-12-7-4-2-6(3-5-7)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyNEQRNXTVPVGOQR-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.21
Rot. Bonds2

About (4-methylsulfanylphenyl)phosphonic acid

(4-methylsulfanylphenyl)phosphonic acid (PubChem CID 12670617) has the molecular formula C7H9O3PS and a molecular weight of 204.19 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)phosphonic acid.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)phosphonic acid
PubChem CID12670617
Molecular FormulaC7H9O3PS
Molecular Weight204.19 g/mol
Exact Mass204.00
IUPAC Name(4-methylsulfanylphenyl)phosphonic acid
SMILESCSc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C7H9O3PS/c1-12-7-4-2-6(3-5-7)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyNEQRNXTVPVGOQR-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methylsulfanylphenyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)phosphonic acid?
The IUPAC name of (4-methylsulfanylphenyl)phosphonic acid (CID 12670617) is (4-methylsulfanylphenyl)phosphonic acid.
What is the SMILES notation for (4-methylsulfanylphenyl)phosphonic acid?
The canonical SMILES for (4-methylsulfanylphenyl)phosphonic acid is CSc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)phosphonic acid?
The InChIKey is NEQRNXTVPVGOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O3PS/c1-12-7-4-2-6(3-5-7)11(8,9)10/h2-5H,1H3,(H2,8,9,10).
What are the key properties of (4-methylsulfanylphenyl)phosphonic acid?
(4-methylsulfanylphenyl)phosphonic acid has a molecular weight of 204.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)phosphonic acid is sourced from PubChem (CID 12670617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).