methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate

C54H115O16P7S14 — CID 122658927

IUPACmethyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
SMILESCOC(=O)CCSP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OCC(C)C)OCC(C)C
InChIInChI=1S/C54H115O16P7S14/c1-40(2)26-57-71(78,58-27-41(3)4)86-34-48(17)67-76(83,68-49(18)35-87-72(79,59-28-42(5)6)60-29-43(7)8)90-38-52(21)65-75(82,85-25-24-54(55)56-23)66-53(22)39-91-77(84,69-50(19)36-88-73(80,61-30-44(9)10)62-31-45(11)12)70-51(20)37-89-74(81,63-32-46(13)14)64-33-47(15)16/h40-53H,24-39H2,1-23H3
InChIKeyXOIVZRZIVGQCQD-UHFFFAOYSA-N
MW1686.25 g/mol
LogP22.06
Rot. Bonds58

About methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate

methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate (PubChem CID 122658927) has the molecular formula C54H115O16P7S14 and a molecular weight of 1686.25 g/mol. Its IUPAC name is methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
PubChem CID122658927
Molecular FormulaC54H115O16P7S14
Molecular Weight1686.25 g/mol
Exact Mass1684.24
IUPAC Namemethyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
SMILESCOC(=O)CCSP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OCC(C)C)OCC(C)C
InChIInChI=1S/C54H115O16P7S14/c1-40(2)26-57-71(78,58-27-41(3)4)86-34-48(17)67-76(83,68-49(18)35-87-72(79,59-28-42(5)6)60-29-43(7)8)90-38-52(21)65-75(82,85-25-24-54(55)56-23)66-53(22)39-91-77(84,69-50(19)36-88-73(80,61-30-44(9)10)62-31-45(11)12)70-51(20)37-89-74(81,63-32-46(13)14)64-33-47(15)16/h40-53H,24-39H2,1-23H3
InChIKeyXOIVZRZIVGQCQD-UHFFFAOYSA-N
XLogP22.06
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds58
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.25
LogP ≤ 522.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate with MolForge

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Related Compounds

methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
CID 122658890
methyl 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate;methyl 3-[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphinothioyl]sulfanylpropanoate
CID 158588670
methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate;methyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphinothioyl]sulfanylpropanoate
CID 162102336
3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
CID 122658943
methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate
CID 163805882
methyl 2-di(propan-2-yloxy)phosphinothioylsulfanylacetate
CID 101152507
methyl 3-[methyl(2-methylpropoxy)phosphoryl]propanoate
CID 11862228
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
3-di(propan-2-yloxy)phosphinothioylsulfanyl-2-methylpropanoic acid
CID 58079392
ethyl 3-[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphorylsulfanyl]propan-2-yloxy]phosphorylsulfanyl]propan-2-yloxy-propan-2-yloxyphosphoryl]sulfanylpropanoate
CID 146388692
azanium bis(2-methylpropoxy)-oxido-sulfanylidene-λ5-phosphane
CID 171480655
alumane;hydroxy-(2-methylpropoxy)-(2-methylpropylsulfanyl)-sulfanylidene-λ5-phosphane
CID 175017596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
The IUPAC name of methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate (CID 122658927) is methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate is COC(=O)CCSP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(C)C)OCC(C)C)OC(C)CSP(=S)(OCC(C)C)OCC(C)C.
What is the InChIKey of methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
The InChIKey is XOIVZRZIVGQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H115O16P7S14/c1-40(2)26-57-71(78,58-27-41(3)4)86-34-48(17)67-76(83,68-49(18)35-87-72(79,59-28-42(5)6)60-29-43(7)8)90-38-52(21)65-75(82,85-25-24-54(55)56-23)66-53(22)39-91-77(84,69-50(19)36-88-73(80,61-30-44(9)10)62-31-45(11)12)70-51(20)37-89-74(81,63-32-46(13)14)64-33-47(15)16/h40-53H,24-39H2,1-23H3.
What are the key properties of methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate has a molecular weight of 1686.25 g/mol, XLogP of 22.06, 58 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[1-[bis[1-[bis(2-methylpropoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate is sourced from PubChem (CID 122658927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).