3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol

C21H45O5PS — CID 11532270

IUPAC3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CO)COP(O)(O)=S
InChIInChI=1S/C21H45O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-22)20-26-27(23,24)28/h21-22H,2-20H2,1H3,(H2,23,24,28)
InChIKeyPXUYDAXMHFDGFC-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.85
Rot. Bonds22

About 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol

3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol (PubChem CID 11532270) has the molecular formula C21H45O5PS and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol.

Molecular Properties

Compound Name3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol
PubChem CID11532270
Molecular FormulaC21H45O5PS
Molecular Weight440.63 g/mol
Exact Mass440.27
IUPAC Name3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CO)COP(O)(O)=S
InChIInChI=1S/C21H45O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-22)20-26-27(23,24)28/h21-22H,2-20H2,1H3,(H2,23,24,28)
InChIKeyPXUYDAXMHFDGFC-UHFFFAOYSA-N
XLogP5.85
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
CID 71599960
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
2-hexadecoxypropane-1,3-diol
CID 12924931
(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91900067
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
CID 87368849

Frequently Asked Questions

What is the IUPAC name of 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol?
The IUPAC name of 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol (CID 11532270) is 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol.
What is the SMILES notation for 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol?
The canonical SMILES for 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC(CO)COP(O)(O)=S.
What is the InChIKey of 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol?
The InChIKey is PXUYDAXMHFDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-22)20-26-27(23,24)28/h21-22H,2-20H2,1H3,(H2,23,24,28).
What are the key properties of 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol?
3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol has a molecular weight of 440.63 g/mol, XLogP of 5.85, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol is sourced from PubChem (CID 11532270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).