4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid

C8H19O5PS3 — CID 15851135

IUPAC4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid
SMILESCCOP(=S)(OCC)SCCCCS(=O)(=O)O
InChIInChI=1S/C8H19O5PS3/c1-3-12-14(15,13-4-2)16-7-5-6-8-17(9,10)11/h3-8H2,1-2H3,(H,9,10,11)
InChIKeyKHEFPBAAOZAOBV-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.69
Rot. Bonds10

About 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid

4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid (PubChem CID 15851135) has the molecular formula C8H19O5PS3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid
PubChem CID15851135
Molecular FormulaC8H19O5PS3
Molecular Weight322.41 g/mol
Exact Mass322.01
IUPAC Name4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid
SMILESCCOP(=S)(OCC)SCCCCS(=O)(=O)O
InChIInChI=1S/C8H19O5PS3/c1-3-12-14(15,13-4-2)16-7-5-6-8-17(9,10)11/h3-8H2,1-2H3,(H,9,10,11)
InChIKeyKHEFPBAAOZAOBV-UHFFFAOYSA-N
XLogP2.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

diethoxy-(2-ethylsulfonylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 17241
3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid
CID 101005820
4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
CID 15851141
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
CID 18924387
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
CID 172839515
CID 172839515
CID 87447190
CID 87447190
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid?
The IUPAC name of 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid (CID 15851135) is 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid.
What is the SMILES notation for 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid?
The canonical SMILES for 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid is CCOP(=S)(OCC)SCCCCS(=O)(=O)O.
What is the InChIKey of 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid?
The InChIKey is KHEFPBAAOZAOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O5PS3/c1-3-12-14(15,13-4-2)16-7-5-6-8-17(9,10)11/h3-8H2,1-2H3,(H,9,10,11).
What are the key properties of 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid?
4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid has a molecular weight of 322.41 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphinothioylsulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 15851135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).