3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid

C45H97O16P7S14 — CID 122658943

About 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid

3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid (PubChem CID 122658943) has the molecular formula C45H97O16P7S14 and a molecular weight of 1560.01 g/mol. Its IUPAC name is 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
• PubChem CID: 122658943
• Molecular Formula: C45H97O16P7S14
• Molecular Weight: 1560.01 g/mol
• Exact Mass: 1558.10
• IUPAC Name: 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
• SMILES: CC(C)OP(=S)(OC(C)C)SCC(C)OP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)SCC(C)OP(=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)SCCC(=O)O
• InChI: InChI=1S/C45H97O16P7S14/c1-31(2)48-62(69,49-32(3)4)77-25-41(19)58-67(74,59-42(20)26-78-63(70,50-33(5)6)51-34(7)8)81-29-39(17)56-66(73,76-24-23-45(46)47)57-40(18)30-82-68(75,60-43(21)27-79-64(71,52-35(9)10)53-36(11)12)61-44(22)28-80-65(72,54-37(13)14)55-38(15)16/h31-44H,23-30H2,1-22H3,(H,46,47)
• InChIKey: UWMYDERYTLMEKN-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 166.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.01
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?

The IUPAC name of 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid (CID 122658943) is 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?

The canonical SMILES for 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid is CC(C)OP(=S)(OC(C)C)SCC(C)OP(=S)(OC(C)CSP(=S)(OC(C)C)OC(C)C)SCC(C)OP(=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)SCCC(=O)O.

What is the InChIKey of 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?

The InChIKey is UWMYDERYTLMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H97O16P7S14/c1-31(2)48-62(69,49-32(3)4)77-25-41(19)58-67(74,59-42(20)26-78-63(70,50-33(5)6)51-34(7)8)81-29-39(17)56-66(73,76-24-23-45(46)47)57-40(18)30-82-68(75,60-43(21)27-79-64(71,52-35(9)10)53-36(11)12)61-44(22)28-80-65(72,54-37(13)14)55-38(15)16/h31-44H,23-30H2,1-22H3,(H,46,47).

What are the key properties of 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?

3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid has a molecular weight of 1560.01 g/mol, XLogP of 20.00, 50 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[1-[bis[1-di(propan-2-yloxy)phosphinothioylsulfanylpropan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid is sourced from PubChem (CID 122658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).