bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate

C31H67O8P3S4 — CID 121277546

IUPACbis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate
SMILESCOP(=O)(OC(C)CSP(=S)(OC(C)CC(C)C)OC(C)CC(C)C)OC(C)CSP(=S)(OC(C)CC(C)C)OC(C)CC(C)C
InChIInChI=1S/C31H67O8P3S4/c1-22(2)16-26(9)36-41(43,37-27(10)17-23(3)4)45-20-30(13)34-40(32,33-15)35-31(14)21-46-42(44,38-28(11)18-24(5)6)39-29(12)19-25(7)8/h22-31H,16-21H2,1-15H3
InChIKeyAKXBAZBYDWCADL-UHFFFAOYSA-N
MW789.06 g/mol
LogP12.27
Rot. Bonds27

About bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate

bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate (PubChem CID 121277546) has the molecular formula C31H67O8P3S4 and a molecular weight of 789.06 g/mol. Its IUPAC name is bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate.

Molecular Properties

Compound Namebis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate
PubChem CID121277546
Molecular FormulaC31H67O8P3S4
Molecular Weight789.06 g/mol
Exact Mass788.29
IUPAC Namebis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate
SMILESCOP(=O)(OC(C)CSP(=S)(OC(C)CC(C)C)OC(C)CC(C)C)OC(C)CSP(=S)(OC(C)CC(C)C)OC(C)CC(C)C
InChIInChI=1S/C31H67O8P3S4/c1-22(2)16-26(9)36-41(43,37-27(10)17-23(3)4)45-20-30(13)34-40(32,33-15)35-31(14)21-46-42(44,38-28(11)18-24(5)6)39-29(12)19-25(7)8/h22-31H,16-21H2,1-15H3
InChIKeyAKXBAZBYDWCADL-UHFFFAOYSA-N
XLogP12.27
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate?
The IUPAC name of bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate (CID 121277546) is bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate.
What is the SMILES notation for bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate?
The canonical SMILES for bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate is COP(=O)(OC(C)CSP(=S)(OC(C)CC(C)C)OC(C)CC(C)C)OC(C)CSP(=S)(OC(C)CC(C)C)OC(C)CC(C)C.
What is the InChIKey of bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate?
The InChIKey is AKXBAZBYDWCADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H67O8P3S4/c1-22(2)16-26(9)36-41(43,37-27(10)17-23(3)4)45-20-30(13)34-40(32,33-15)35-31(14)21-46-42(44,38-28(11)18-24(5)6)39-29(12)19-25(7)8/h22-31H,16-21H2,1-15H3.
What are the key properties of bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate?
bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate has a molecular weight of 789.06 g/mol, XLogP of 12.27, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yl] methyl phosphate is sourced from PubChem (CID 121277546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).