3-ethylsulfinylpropoxy-hydroxy-oxophosphanium

C5H12O4PS+ — CID 174846346

IUPAC3-ethylsulfinylpropoxy-hydroxy-oxophosphanium
SMILESCCS(=O)CCCO[P+](=O)O
InChIInChI=1S/C5H11O4PS/c1-2-11(8)5-3-4-9-10(6)7/h2-5H2,1H3/p+1
InChIKeyXVRLLGRURGKMQE-UHFFFAOYSA-O
MW199.19 g/mol
LogP0.81
Rot. Bonds6

About 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium

3-ethylsulfinylpropoxy-hydroxy-oxophosphanium (PubChem CID 174846346) has the molecular formula C5H12O4PS+ and a molecular weight of 199.19 g/mol. Its IUPAC name is 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-ethylsulfinylpropoxy-hydroxy-oxophosphanium
PubChem CID174846346
Molecular FormulaC5H12O4PS+
Molecular Weight199.19 g/mol
Exact Mass199.02
IUPAC Name3-ethylsulfinylpropoxy-hydroxy-oxophosphanium
SMILESCCS(=O)CCCO[P+](=O)O
InChIInChI=1S/C5H11O4PS/c1-2-11(8)5-3-4-9-10(6)7/h2-5H2,1H3/p+1
InChIKeyXVRLLGRURGKMQE-UHFFFAOYSA-O
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
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

alumane;hydroxy-oxo-pentoxyphosphanium
CID 175153464
dipotassium;butoxy-hydroxy-oxophosphanium;hydride
CID 173240292
butoxy-hydroxy-oxophosphanium;hexadecane
CID 87605082
hydride;hydroxy-oxo-pentoxyphosphanium;rubidium(1+)
CID 173073813
azane;hexoxy-hydroxy-oxophosphanium
CID 174618925
3-bromopropoxy-hydroxy-oxophosphanium
CID 87515088
hydroxy-[2-[hydroxy(oxo)phosphaniumyl]oxyethoxy]-oxophosphanium;nickel
CID 174980367
hydroxy-(12-hydroxydodecoxy)-oxophosphanium
CID 172856104
4-bromobutoxy-hydroxy-oxophosphanium
CID 13262446
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
1-butoxy-13-ethylsulfinyltridecane
CID 126585887

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium (CID 174846346) is 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium is CCS(=O)CCCO[P+](=O)O.
What is the InChIKey of 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium?
The InChIKey is XVRLLGRURGKMQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11O4PS/c1-2-11(8)5-3-4-9-10(6)7/h2-5H2,1H3/p+1.
What are the key properties of 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium?
3-ethylsulfinylpropoxy-hydroxy-oxophosphanium has a molecular weight of 199.19 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinylpropoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 174846346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).