(4-prop-2-enylphenyl)phosphonic acid

C9H11O3P — CID 67861576

IUPAC(4-prop-2-enylphenyl)phosphonic acid
SMILESC=CCc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C9H11O3P/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h2,4-7H,1,3H2,(H2,10,11,12)
InChIKeyNCQTYWHCJSYVJY-UHFFFAOYSA-N
MW198.16 g/mol
LogP1.22
Rot. Bonds3

About (4-prop-2-enylphenyl)phosphonic acid

(4-prop-2-enylphenyl)phosphonic acid (PubChem CID 67861576) has the molecular formula C9H11O3P and a molecular weight of 198.16 g/mol. Its IUPAC name is (4-prop-2-enylphenyl)phosphonic acid.

Molecular Properties

Compound Name(4-prop-2-enylphenyl)phosphonic acid
PubChem CID67861576
Molecular FormulaC9H11O3P
Molecular Weight198.16 g/mol
Exact Mass198.04
IUPAC Name(4-prop-2-enylphenyl)phosphonic acid
SMILESC=CCc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C9H11O3P/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h2,4-7H,1,3H2,(H2,10,11,12)
InChIKeyNCQTYWHCJSYVJY-UHFFFAOYSA-N
XLogP1.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylphenyl)phosphonic acid?
The IUPAC name of (4-prop-2-enylphenyl)phosphonic acid (CID 67861576) is (4-prop-2-enylphenyl)phosphonic acid.
What is the SMILES notation for (4-prop-2-enylphenyl)phosphonic acid?
The canonical SMILES for (4-prop-2-enylphenyl)phosphonic acid is C=CCc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of (4-prop-2-enylphenyl)phosphonic acid?
The InChIKey is NCQTYWHCJSYVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O3P/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h2,4-7H,1,3H2,(H2,10,11,12).
What are the key properties of (4-prop-2-enylphenyl)phosphonic acid?
(4-prop-2-enylphenyl)phosphonic acid has a molecular weight of 198.16 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylphenyl)phosphonic acid is sourced from PubChem (CID 67861576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).