(4-pentadecylphenyl)phosphonic acid

C21H37O3P — CID 68995736

IUPAC(4-pentadecylphenyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H2,22,23,24)
InChIKeyXFEUYEQZHIQCII-UHFFFAOYSA-N
MW368.50 g/mol
LogP6.12
Rot. Bonds15

About (4-pentadecylphenyl)phosphonic acid

(4-pentadecylphenyl)phosphonic acid (PubChem CID 68995736) has the molecular formula C21H37O3P and a molecular weight of 368.50 g/mol. Its IUPAC name is (4-pentadecylphenyl)phosphonic acid.

Molecular Properties

Compound Name(4-pentadecylphenyl)phosphonic acid
PubChem CID68995736
Molecular FormulaC21H37O3P
Molecular Weight368.50 g/mol
Exact Mass368.25
IUPAC Name(4-pentadecylphenyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H2,22,23,24)
InChIKeyXFEUYEQZHIQCII-UHFFFAOYSA-N
XLogP6.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

nickel;nonylbenzene;(4-nonylphenyl)phosphonic acid
CID 157108010
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
tris(4-nonylphenol);phosphoric acid
CID 71361187
1-diphenylphosphoryl-4-octylbenzene
CID 154968938
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-butyl-4-nonylbenzene
CID 59545302
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
(4-heptyl-2,6-dimethylbenzoyl)-(4-pentylphenyl)phosphinic acid
CID 155257563
[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid
CID 19011083
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479

Frequently Asked Questions

What is the IUPAC name of (4-pentadecylphenyl)phosphonic acid?
The IUPAC name of (4-pentadecylphenyl)phosphonic acid (CID 68995736) is (4-pentadecylphenyl)phosphonic acid.
What is the SMILES notation for (4-pentadecylphenyl)phosphonic acid?
The canonical SMILES for (4-pentadecylphenyl)phosphonic acid is CCCCCCCCCCCCCCCc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of (4-pentadecylphenyl)phosphonic acid?
The InChIKey is XFEUYEQZHIQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18-21(19-17-20)25(22,23)24/h16-19H,2-15H2,1H3,(H2,22,23,24).
What are the key properties of (4-pentadecylphenyl)phosphonic acid?
(4-pentadecylphenyl)phosphonic acid has a molecular weight of 368.50 g/mol, XLogP of 6.12, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentadecylphenyl)phosphonic acid is sourced from PubChem (CID 68995736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).