(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane

C21H44O5PS- — CID 91900067

IUPAC(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S
InChIInChI=1S/C21H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-24-2)20-26-27(22,23)28/h21H,3-20H2,1-2H3,(H2,22,23,28)/p-1
InChIKeyQHLCTGAOQYVSTN-UHFFFAOYSA-M
MW439.62 g/mol
LogP5.48
Rot. Bonds22

About (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane

(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane (PubChem CID 91900067) has the molecular formula C21H44O5PS- and a molecular weight of 439.62 g/mol. Its IUPAC name is (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
PubChem CID91900067
Molecular FormulaC21H44O5PS-
Molecular Weight439.62 g/mol
Exact Mass439.27
IUPAC Name(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S
InChIInChI=1S/C21H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-24-2)20-26-27(22,23)28/h21H,3-20H2,1-2H3,(H2,22,23,28)/p-1
InChIKeyQHLCTGAOQYVSTN-UHFFFAOYSA-M
XLogP5.48
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol
CID 11532270
(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
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
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
hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
CID 58049486

Frequently Asked Questions

What is the IUPAC name of (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
The IUPAC name of (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane (CID 91900067) is (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCCOC(COC)COP([O-])(O)=S.
What is the InChIKey of (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
The InChIKey is QHLCTGAOQYVSTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H45O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-24-2)20-26-27(22,23)28/h21H,3-20H2,1-2H3,(H2,22,23,28)/p-1.
What are the key properties of (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane has a molecular weight of 439.62 g/mol, XLogP of 5.48, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 91900067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).