methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate

C70H147O16P7S14 — CID 122658890

IUPACmethyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
SMILESCOC(=O)CCSP(=S)(OC(C)CSP(=S)(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)OC(C)CSP(=S)(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/C70H147O16P7S14/c1-48(2)34-56(17)73-88(95,74-57(18)35-49(3)4)102-44-66(27)83-92(99,84-67(28)45-103-89(96,75-58(19)36-50(5)6)76-59(20)37-51(7)8)106-42-64(25)81-87(94,101-33-32-70(71)72-31)82-65(26)43-107-93(100,85-68(29)46-104-90(97,77-60(21)38-52(9)10)78-61(22)39-53(11)12)86-69(30)47-105-91(98,79-62(23)40-54(13)14)80-63(24)41-55(15)16/h48-69H,32-47H2,1-31H3
InChIKeyKJOYDJNIAUBJKO-UHFFFAOYSA-N
MW1910.69 g/mol
LogP28.29
Rot. Bonds66

About methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate

methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate (PubChem CID 122658890) has the molecular formula C70H147O16P7S14 and a molecular weight of 1910.69 g/mol. Its IUPAC name is methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
PubChem CID122658890
Molecular FormulaC70H147O16P7S14
Molecular Weight1910.69 g/mol
Exact Mass1908.49
IUPAC Namemethyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
SMILESCOC(=O)CCSP(=S)(OC(C)CSP(=S)(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)OC(C)CSP(=S)(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/C70H147O16P7S14/c1-48(2)34-56(17)73-88(95,74-57(18)35-49(3)4)102-44-66(27)83-92(99,84-67(28)45-103-89(96,75-58(19)36-50(5)6)76-59(20)37-51(7)8)106-42-64(25)81-87(94,101-33-32-70(71)72-31)82-65(26)43-107-93(100,85-68(29)46-104-90(97,77-60(21)38-52(9)10)78-61(22)39-53(11)12)86-69(30)47-105-91(98,79-62(23)40-54(13)14)80-63(24)41-55(15)16/h48-69H,32-47H2,1-31H3
InChIKeyKJOYDJNIAUBJKO-UHFFFAOYSA-N
XLogP28.29
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds66
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001910.69
LogP ≤ 528.29
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(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
The IUPAC name of methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate (CID 122658890) is methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate is COC(=O)CCSP(=S)(OC(C)CSP(=S)(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)OC(C)CSP(=S)(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 methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
The InChIKey is KJOYDJNIAUBJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H147O16P7S14/c1-48(2)34-56(17)73-88(95,74-57(18)35-49(3)4)102-44-66(27)83-92(99,84-67(28)45-103-89(96,75-58(19)36-50(5)6)76-59(20)37-51(7)8)106-42-64(25)81-87(94,101-33-32-70(71)72-31)82-65(26)43-107-93(100,85-68(29)46-104-90(97,77-60(21)38-52(9)10)78-61(22)39-53(11)12)86-69(30)47-105-91(98,79-62(23)40-54(13)14)80-63(24)41-55(15)16/h48-69H,32-47H2,1-31H3.
What are the key properties of methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate?
methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate has a molecular weight of 1910.69 g/mol, XLogP of 28.29, 66 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(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate is sourced from PubChem (CID 122658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).