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

C74H159O26P11S22 — CID 158588670

About 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

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 (PubChem CID 158588670) has the molecular formula C74H159O26P11S22 and a molecular weight of 2511.25 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158588670
• Molecular Formula: C74H159O26P11S22
• Molecular Weight: 2511.25 g/mol
• Exact Mass: 2508.21
• IUPAC Name: 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
• SMILES: COC(=O)CCSP(=S)(OC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)C)OC(C)C.COC(=O)CCSP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)C)OC(C)C
• InChI: InChI=1S/C46H99O16P7S14.C28H60O10P4S8/c1-32(2)49-63(70,50-33(3)4)78-26-42(19)59-68(75,60-43(20)27-79-64(71,51-34(5)6)52-35(7)8)82-30-40(17)57-67(74,77-25-24-46(47)48-23)58-41(18)31-83-69(76,61-44(21)28-80-65(72,53-36(9)10)54-37(11)12)62-45(22)29-81-66(73,55-38(13)14)56-39(15)16;1-20(2)31-39(43,32-21(3)4)48-17-26(12)37-42(46,38-27(13)18-49-40(44,33-22(5)6)34-23(7)8)50-19-25(11)36-41(45,35-24(9)10)47-16-15-28(29)30-14/h32-45H,24-31H2,1-23H3;20-27H,15-19H2,1-14H3
• InChIKey: HUDSCHDOSKVHPG-UHFFFAOYSA-N
• XLogP: 31.80
• TPSA: 255.66 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 79
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2511.25
LogP ≤ 5	31.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)CCSP(=S)(OC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)C)OC(C)C.COC(=O)CCSP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)OC(C)CSP(=S)(OC(C)C)OC(C)C.

What is the InChIKey of 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?

The InChIKey is HUDSCHDOSKVHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H99O16P7S14.C28H60O10P4S8/c1-32(2)49-63(70,50-33(3)4)78-26-42(19)59-68(75,60-43(20)27-79-64(71,51-34(5)6)52-35(7)8)82-30-40(17)57-67(74,77-25-24-46(47)48-23)58-41(18)31-83-69(76,61-44(21)28-80-65(72,53-36(9)10)54-37(11)12)62-45(22)29-81-66(73,55-38(13)14)56-39(15)16;1-20(2)31-39(43,32-21(3)4)48-17-26(12)37-42(46,38-27(13)18-49-40(44,33-22(5)6)34-23(7)8)50-19-25(11)36-41(45,35-24(9)10)47-16-15-28(29)30-14/h32-45H,24-31H2,1-23H3;20-27H,15-19H2,1-14H3.

What are the key properties of 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?

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 has a molecular weight of 2511.25 g/mol, XLogP of 31.80, 79 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158588670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).