chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid

C7H8ClO3P — CID 88762023

IUPACchloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid
SMILESC#CCC(C#C)OP(=O)(O)CCl
InChIInChI=1S/C7H8ClO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h1-2,7H,5-6H2,(H,9,10)
InChIKeyBWUQASYHDPWTRX-UHFFFAOYSA-N
MW206.56 g/mol
LogP1.41
Rot. Bonds4

About chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid

chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid (PubChem CID 88762023) has the molecular formula C7H8ClO3P and a molecular weight of 206.56 g/mol. Its IUPAC name is chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid.

Molecular Properties

Compound Namechloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid
PubChem CID88762023
Molecular FormulaC7H8ClO3P
Molecular Weight206.56 g/mol
Exact Mass205.99
IUPAC Namechloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid
SMILESC#CCC(C#C)OP(=O)(O)CCl
InChIInChI=1S/C7H8ClO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h1-2,7H,5-6H2,(H,9,10)
InChIKeyBWUQASYHDPWTRX-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(hepta-1,6-diyn-4-yl) phosphate
CID 121482572
3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
CID 121482602
oct-6-en-1-yn-3-yl dihydrogen phosphate
CID 174748672
(1,1,1-trifluoro-5-prop-2-ynyloct-7-yn-2-yl) dihydrogen phosphate
CID 175304100
pent-1-yn-3-yloxycarbonylphosphonic acid
CID 155605656
(5-chloro-3,6-dimethylocta-1,7-diyn-4-yl) dihydrogen phosphate
CID 134279652
chloromethyl(1,2-dibromohex-5-en-3-yloxy)phosphinic acid
CID 88759866
bis(1-chlorobut-3-ynyl) carbonate
CID 22252129
2-(chloromethyl)pent-4-ynoic acid
CID 175138142
chloro(prop-2-ynylperoxy)phosphinic acid
CID 175417119
6-chlorohex-1-yn-3-yl hydrogen carbonate
CID 150923892
1,2-dichloroethyl dihydrogen phosphate;dihydrochloride
CID 172720576

Frequently Asked Questions

What is the IUPAC name of chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid?
The IUPAC name of chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid (CID 88762023) is chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid.
What is the SMILES notation for chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid?
The canonical SMILES for chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid is C#CCC(C#C)OP(=O)(O)CCl.
What is the InChIKey of chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid?
The InChIKey is BWUQASYHDPWTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClO3P/c1-3-5-7(4-2)11-12(9,10)6-8/h1-2,7H,5-6H2,(H,9,10).
What are the key properties of chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid?
chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid has a molecular weight of 206.56 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl(hexa-1,5-diyn-3-yloxy)phosphinic acid is sourced from PubChem (CID 88762023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).