chloro(prop-2-ynylperoxy)phosphinic acid

C3H4ClO4P — CID 175417119

IUPACchloro(prop-2-ynylperoxy)phosphinic acid
SMILESC#CCOOP(=O)(O)Cl
InChIInChI=1S/C3H4ClO4P/c1-2-3-7-8-9(4,5)6/h1H,3H2,(H,5,6)
InChIKeyQPTLPEVSLDPFEZ-UHFFFAOYSA-N
MW170.49 g/mol
LogP0.91
Rot. Bonds3

About chloro(prop-2-ynylperoxy)phosphinic acid

chloro(prop-2-ynylperoxy)phosphinic acid (PubChem CID 175417119) has the molecular formula C3H4ClO4P and a molecular weight of 170.49 g/mol. Its IUPAC name is chloro(prop-2-ynylperoxy)phosphinic acid.

Molecular Properties

Compound Namechloro(prop-2-ynylperoxy)phosphinic acid
PubChem CID175417119
Molecular FormulaC3H4ClO4P
Molecular Weight170.49 g/mol
Exact Mass169.95
IUPAC Namechloro(prop-2-ynylperoxy)phosphinic acid
SMILESC#CCOOP(=O)(O)Cl
InChIInChI=1S/C3H4ClO4P/c1-2-3-7-8-9(4,5)6/h1H,3H2,(H,5,6)
InChIKeyQPTLPEVSLDPFEZ-UHFFFAOYSA-N
XLogP0.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.49
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(prop-2-ynylperoxy)phosphinic acid?
The IUPAC name of chloro(prop-2-ynylperoxy)phosphinic acid (CID 175417119) is chloro(prop-2-ynylperoxy)phosphinic acid.
What is the SMILES notation for chloro(prop-2-ynylperoxy)phosphinic acid?
The canonical SMILES for chloro(prop-2-ynylperoxy)phosphinic acid is C#CCOOP(=O)(O)Cl.
What is the InChIKey of chloro(prop-2-ynylperoxy)phosphinic acid?
The InChIKey is QPTLPEVSLDPFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClO4P/c1-2-3-7-8-9(4,5)6/h1H,3H2,(H,5,6).
What are the key properties of chloro(prop-2-ynylperoxy)phosphinic acid?
chloro(prop-2-ynylperoxy)phosphinic acid has a molecular weight of 170.49 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(prop-2-ynylperoxy)phosphinic acid is sourced from PubChem (CID 175417119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).