(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid

C25H53O4PS — CID 88507751

IUPAC(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCOCC(CSCCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C25H53O4PS/c1-3-5-7-9-11-13-14-15-17-19-21-29-23-25(30(26,27)28)24-31-22-20-18-16-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)
InChIKeyNDUXYDNGGARSOF-UHFFFAOYSA-N
MW480.74 g/mol
LogP8.34
Rot. Bonds25

About (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid

(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid (PubChem CID 88507751) has the molecular formula C25H53O4PS and a molecular weight of 480.74 g/mol. Its IUPAC name is (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
PubChem CID88507751
Molecular FormulaC25H53O4PS
Molecular Weight480.74 g/mol
Exact Mass480.34
IUPAC Name(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCOCC(CSCCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C25H53O4PS/c1-3-5-7-9-11-13-14-15-17-19-21-29-23-25(30(26,27)28)24-31-22-20-18-16-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)
InChIKeyNDUXYDNGGARSOF-UHFFFAOYSA-N
XLogP8.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 58.34
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

1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
2,3-bis(undecylsulfanyl)propylphosphonic acid
CID 88507779
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
CID 85135224

Frequently Asked Questions

What is the IUPAC name of (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid?
The IUPAC name of (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid (CID 88507751) is (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid.
What is the SMILES notation for (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid?
The canonical SMILES for (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid is CCCCCCCCCCCCOCC(CSCCCCCCCCCC)P(=O)(O)O.
What is the InChIKey of (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid?
The InChIKey is NDUXYDNGGARSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53O4PS/c1-3-5-7-9-11-13-14-15-17-19-21-29-23-25(30(26,27)28)24-31-22-20-18-16-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28).
What are the key properties of (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid?
(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid has a molecular weight of 480.74 g/mol, XLogP of 8.34, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid is sourced from PubChem (CID 88507751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).