2-hexadecoxysulfanylethyl(trihydroxy)phosphanium

C18H40O4PS+ — CID 118590931

IUPAC2-hexadecoxysulfanylethyl(trihydroxy)phosphanium
SMILESCCCCCCCCCCCCCCCCOSCC[P+](O)(O)O
InChIInChI=1S/C18H40O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-18-17-23(19,20)21/h19-21H,2-18H2,1H3/q+1
InChIKeyRVPABWTVONMTBL-UHFFFAOYSA-N
MW383.56 g/mol
LogP5.87
Rot. Bonds19

About 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium

2-hexadecoxysulfanylethyl(trihydroxy)phosphanium (PubChem CID 118590931) has the molecular formula C18H40O4PS+ and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium.

Molecular Properties

Compound Name2-hexadecoxysulfanylethyl(trihydroxy)phosphanium
PubChem CID118590931
Molecular FormulaC18H40O4PS+
Molecular Weight383.56 g/mol
Exact Mass383.24
IUPAC Name2-hexadecoxysulfanylethyl(trihydroxy)phosphanium
SMILESCCCCCCCCCCCCCCCCOSCC[P+](O)(O)O
InChIInChI=1S/C18H40O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-18-17-23(19,20)21/h19-21H,2-18H2,1H3/q+1
InChIKeyRVPABWTVONMTBL-UHFFFAOYSA-N
XLogP5.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-octoxysulfanylpropane-1,2-diol
CID 88603626
cadmium;trihydroxy(pentyl)phosphanium
CID 175330223
icosoxymethanediol
CID 175975847
octoxy thiohypoiodite
CID 134267423
tetracosoxy thiohypoiodite
CID 175742005
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
1-undecoxybutan-1-ol
CID 139971924
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
1-heptacontoxyethanol
CID 169098461
28-hydroperoxyoctacosan-13-ol
CID 150235554
20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
CID 176549186

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium?
The IUPAC name of 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium (CID 118590931) is 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium.
What is the SMILES notation for 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium?
The canonical SMILES for 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium is CCCCCCCCCCCCCCCCOSCC[P+](O)(O)O.
What is the InChIKey of 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium?
The InChIKey is RVPABWTVONMTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-18-17-23(19,20)21/h19-21H,2-18H2,1H3/q+1.
What are the key properties of 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium?
2-hexadecoxysulfanylethyl(trihydroxy)phosphanium has a molecular weight of 383.56 g/mol, XLogP of 5.87, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxysulfanylethyl(trihydroxy)phosphanium is sourced from PubChem (CID 118590931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).