(4-but-1-ynylphenyl)phosphonic acid

C10H11O3P — CID 138723166

IUPAC(4-but-1-ynylphenyl)phosphonic acid
SMILESCCC#Cc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C10H11O3P/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2H2,1H3,(H2,11,12,13)
InChIKeyGESWAKZIRQJOSX-UHFFFAOYSA-N
MW210.17 g/mol
LogP1.25
Rot. Bonds1

About (4-but-1-ynylphenyl)phosphonic acid

(4-but-1-ynylphenyl)phosphonic acid (PubChem CID 138723166) has the molecular formula C10H11O3P and a molecular weight of 210.17 g/mol. Its IUPAC name is (4-but-1-ynylphenyl)phosphonic acid.

Molecular Properties

Compound Name(4-but-1-ynylphenyl)phosphonic acid
PubChem CID138723166
Molecular FormulaC10H11O3P
Molecular Weight210.17 g/mol
Exact Mass210.04
IUPAC Name(4-but-1-ynylphenyl)phosphonic acid
SMILESCCC#Cc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C10H11O3P/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2H2,1H3,(H2,11,12,13)
InChIKeyGESWAKZIRQJOSX-UHFFFAOYSA-N
XLogP1.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-dec-1-ynylphenyl)phosphonic acid;methane
CID 161073886
5-but-1-ynyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 161370693
3-(4-but-1-ynylphenyl)prop-2-ynylphosphane
CID 70372092
(4-ethoxyphenyl)phosphonic acid
CID 2779466
1-but-1-ynyl-4-(2-methoxyethoxy)benzene
CID 118700048
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
1-butyl-4-but-1-ynylbenzene
CID 173385360
2,6-bis(but-1-ynyl)anthracene
CID 58131971
(4-pentadecylphenyl)phosphonic acid
CID 68995736
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
molecular hydrogen;(4-propan-2-ylphenyl)phosphonic acid
CID 170613639

Frequently Asked Questions

What is the IUPAC name of (4-but-1-ynylphenyl)phosphonic acid?
The IUPAC name of (4-but-1-ynylphenyl)phosphonic acid (CID 138723166) is (4-but-1-ynylphenyl)phosphonic acid.
What is the SMILES notation for (4-but-1-ynylphenyl)phosphonic acid?
The canonical SMILES for (4-but-1-ynylphenyl)phosphonic acid is CCC#Cc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of (4-but-1-ynylphenyl)phosphonic acid?
The InChIKey is GESWAKZIRQJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O3P/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2H2,1H3,(H2,11,12,13).
What are the key properties of (4-but-1-ynylphenyl)phosphonic acid?
(4-but-1-ynylphenyl)phosphonic acid has a molecular weight of 210.17 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-1-ynylphenyl)phosphonic acid is sourced from PubChem (CID 138723166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).