(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid

C21H45O4PS — CID 85135224

IUPAC(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCSCC(CCP(=O)(O)O)OC
InChIInChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-20-21(25-2)17-18-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyKUIZPKRTCOVDNN-UHFFFAOYSA-N
MW424.63 g/mol
LogP6.78
Rot. Bonds21

About (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid

(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid (PubChem CID 85135224) has the molecular formula C21H45O4PS and a molecular weight of 424.63 g/mol. Its IUPAC name is (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid.

Molecular Properties

Compound Name(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
PubChem CID85135224
Molecular FormulaC21H45O4PS
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCSCC(CCP(=O)(O)O)OC
InChIInChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-20-21(25-2)17-18-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24)
InChIKeyKUIZPKRTCOVDNN-UHFFFAOYSA-N
XLogP6.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
2-octadecylsulfanylethylphosphonic acid
CID 71424321
2,3-bis(undecylsulfanyl)propylphosphonic acid
CID 88507779
2-methoxy-3-octadec-9-enylsulfanylpropan-1-ol
CID 54426160
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
CID 88507751
2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727792
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
[(2R)-1-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10006826
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003

Frequently Asked Questions

What is the IUPAC name of (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid?
The IUPAC name of (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid (CID 85135224) is (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid.
What is the SMILES notation for (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid?
The canonical SMILES for (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid is CCCCCCCCCCCCCCCCSCC(CCP(=O)(O)O)OC.
What is the InChIKey of (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid?
The InChIKey is KUIZPKRTCOVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-20-21(25-2)17-18-26(22,23)24/h21H,3-20H2,1-2H3,(H2,22,23,24).
What are the key properties of (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid?
(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid has a molecular weight of 424.63 g/mol, XLogP of 6.78, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid is sourced from PubChem (CID 85135224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).