sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane

C22H47NaO5PS+ — CID 71599960

IUPACsodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCOC(COC)COP(O)(O)=S.[Na+]
InChIInChI=1S/C22H47O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(20-25-2)21-27-28(23,24)29;/h22H,3-21H2,1-2H3,(H2,23,24,29);/q;+1
InChIKeyLXTIRKYMJCPATP-UHFFFAOYSA-N
MW477.64 g/mol
LogP3.51
Rot. Bonds23

About sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane

sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane (PubChem CID 71599960) has the molecular formula C22H47NaO5PS+ and a molecular weight of 477.64 g/mol. Its IUPAC name is sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namesodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
PubChem CID71599960
Molecular FormulaC22H47NaO5PS+
Molecular Weight477.64 g/mol
Exact Mass477.28
IUPAC Namesodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCOC(COC)COP(O)(O)=S.[Na+]
InChIInChI=1S/C22H47O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(20-25-2)21-27-28(23,24)29;/h22H,3-21H2,1-2H3,(H2,23,24,29);/q;+1
InChIKeyLXTIRKYMJCPATP-UHFFFAOYSA-N
XLogP3.51
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
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

3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol
CID 11532270
(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91900067
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile
CID 71569373
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126614147
2-hexadecoxypropane-1,3-diol
CID 12924931
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-hexoxy-3-methoxy-N-propylpropan-1-amine
CID 103227913
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460

Frequently Asked Questions

What is the IUPAC name of sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane (CID 71599960) is sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCCCOC(COC)COP(O)(O)=S.[Na+].
What is the InChIKey of sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is LXTIRKYMJCPATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O5PS.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(20-25-2)21-27-28(23,24)29;/h22H,3-21H2,1-2H3,(H2,23,24,29);/q;+1.
What are the key properties of sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 477.64 g/mol, XLogP of 3.51, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 71599960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).