[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid

C9H11O3P — CID 19434418

IUPAC[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid
SMILESCc1ccccc1/C=C/P(=O)(O)O
InChIInChI=1S/C9H11O3P/c1-8-4-2-3-5-9(8)6-7-13(10,11)12/h2-7H,1H3,(H2,10,11,12)/b7-6+
InChIKeyNKSZUPAPMCUQCD-VOTSOKGWSA-N
MW198.16 g/mol
LogP2.14
Rot. Bonds2

About [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid

[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid (PubChem CID 19434418) has the molecular formula C9H11O3P and a molecular weight of 198.16 g/mol. Its IUPAC name is [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid
PubChem CID19434418
Molecular FormulaC9H11O3P
Molecular Weight198.16 g/mol
Exact Mass198.04
IUPAC Name[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid
SMILESCc1ccccc1/C=C/P(=O)(O)O
InChIInChI=1S/C9H11O3P/c1-8-4-2-3-5-9(8)6-7-13(10,11)12/h2-7H,1H3,(H2,10,11,12)/b7-6+
InChIKeyNKSZUPAPMCUQCD-VOTSOKGWSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid (CID 19434418) is [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid is Cc1ccccc1/C=C/P(=O)(O)O.
What is the InChIKey of [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid?
The InChIKey is NKSZUPAPMCUQCD-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11O3P/c1-8-4-2-3-5-9(8)6-7-13(10,11)12/h2-7H,1H3,(H2,10,11,12)/b7-6+.
What are the key properties of [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid?
[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid has a molecular weight of 198.16 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-methylphenyl)ethenyl]phosphonic acid is sourced from PubChem (CID 19434418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).