(2-methylsulfanylphenyl)phosphonic acid

C7H9O3PS — CID 91598786

IUPAC(2-methylsulfanylphenyl)phosphonic acid
SMILESCSc1ccccc1P(=O)(O)O
InChIInChI=1S/C7H9O3PS/c1-12-7-5-3-2-4-6(7)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyBEANQYQHWSECCT-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.21
Rot. Bonds2

About (2-methylsulfanylphenyl)phosphonic acid

(2-methylsulfanylphenyl)phosphonic acid (PubChem CID 91598786) has the molecular formula C7H9O3PS and a molecular weight of 204.19 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)phosphonic acid.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)phosphonic acid
PubChem CID91598786
Molecular FormulaC7H9O3PS
Molecular Weight204.19 g/mol
Exact Mass204.00
IUPAC Name(2-methylsulfanylphenyl)phosphonic acid
SMILESCSc1ccccc1P(=O)(O)O
InChIInChI=1S/C7H9O3PS/c1-12-7-5-3-2-4-6(7)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyBEANQYQHWSECCT-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'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)phosphonic acid?
The IUPAC name of (2-methylsulfanylphenyl)phosphonic acid (CID 91598786) is (2-methylsulfanylphenyl)phosphonic acid.
What is the SMILES notation for (2-methylsulfanylphenyl)phosphonic acid?
The canonical SMILES for (2-methylsulfanylphenyl)phosphonic acid is CSc1ccccc1P(=O)(O)O.
What is the InChIKey of (2-methylsulfanylphenyl)phosphonic acid?
The InChIKey is BEANQYQHWSECCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9O3PS/c1-12-7-5-3-2-4-6(7)11(8,9)10/h2-5H,1H3,(H2,8,9,10).
What are the key properties of (2-methylsulfanylphenyl)phosphonic acid?
(2-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 (2-methylsulfanylphenyl)phosphonic acid is sourced from PubChem (CID 91598786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).