3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid

C21H41O11PS7 — CID 101005820

IUPAC3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid
SMILESCCOC(=S)SCCOCCOCCOP(=S)(OCCOCCOCCSC(=S)OCC)SCCCS(=O)(=O)O
InChIInChI=1S/C21H41O11PS7/c1-3-29-20(34)37-17-14-27-8-6-25-10-12-31-33(36,39-16-5-19-40(22,23)24)32-13-11-26-7-9-28-15-18-38-21(35)30-4-2/h3-19H2,1-2H3,(H,22,23,24)
InChIKeyZVDMUFCUAOHYOJ-UHFFFAOYSA-N
MW724.99 g/mol
LogP4.43
Rot. Bonds27

About 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid

3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid (PubChem CID 101005820) has the molecular formula C21H41O11PS7 and a molecular weight of 724.99 g/mol. Its IUPAC name is 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid
PubChem CID101005820
Molecular FormulaC21H41O11PS7
Molecular Weight724.99 g/mol
Exact Mass724.04
IUPAC Name3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid
SMILESCCOC(=S)SCCOCCOCCOP(=S)(OCCOCCOCCSC(=S)OCC)SCCCS(=O)(=O)O
InChIInChI=1S/C21H41O11PS7/c1-3-29-20(34)37-17-14-27-8-6-25-10-12-31-33(36,39-16-5-19-40(22,23)24)32-13-11-26-7-9-28-15-18-38-21(35)30-4-2/h3-19H2,1-2H3,(H,22,23,24)
InChIKeyZVDMUFCUAOHYOJ-UHFFFAOYSA-N
XLogP4.43
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid?
The IUPAC name of 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid (CID 101005820) is 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid?
The canonical SMILES for 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid is CCOC(=S)SCCOCCOCCOP(=S)(OCCOCCOCCSC(=S)OCC)SCCCS(=O)(=O)O.
What is the InChIKey of 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid?
The InChIKey is ZVDMUFCUAOHYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O11PS7/c1-3-29-20(34)37-17-14-27-8-6-25-10-12-31-33(36,39-16-5-19-40(22,23)24)32-13-11-26-7-9-28-15-18-38-21(35)30-4-2/h3-19H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid?
3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid has a molecular weight of 724.99 g/mol, XLogP of 4.43, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-[2-(2-ethoxycarbothioylsulfanylethoxy)ethoxy]ethoxy]phosphinothioylsulfanyl]propane-1-sulfonic acid is sourced from PubChem (CID 101005820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).