lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate

C27H41LiNO8PS — CID 44523278

IUPAClithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate
SMILESCCCCCCCCCCS(=O)(=O)N[C@H](COCc1cccc(Oc2ccccc2)c1)COP(=O)([O-])OC.[Li+]
InChIInChI=1S/C27H42NO8PS.Li/c1-3-4-5-6-7-8-9-13-19-38(31,32)28-25(23-35-37(29,30)33-2)22-34-21-24-15-14-18-27(20-24)36-26-16-11-10-12-17-26;/h10-12,14-18,20,25,28H,3-9,13,19,21-23H2,1-2H3,(H,29,30);/q;+1/p-1/t25-;/m1./s1
InChIKeyGKLLXFPDVCHWRQ-VQIWEWKSSA-M
MW577.61 g/mol
LogP2.56
Rot. Bonds21

About lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate

lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate (PubChem CID 44523278) has the molecular formula C27H41LiNO8PS and a molecular weight of 577.61 g/mol. Its IUPAC name is lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate.

Molecular Properties

Compound Namelithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate
PubChem CID44523278
Molecular FormulaC27H41LiNO8PS
Molecular Weight577.61 g/mol
Exact Mass577.25
IUPAC Namelithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate
SMILESCCCCCCCCCCS(=O)(=O)N[C@H](COCc1cccc(Oc2ccccc2)c1)COP(=O)([O-])OC.[Li+]
InChIInChI=1S/C27H42NO8PS.Li/c1-3-4-5-6-7-8-9-13-19-38(31,32)28-25(23-35-37(29,30)33-2)22-34-21-24-15-14-18-27(20-24)36-26-16-11-10-12-17-26;/h10-12,14-18,20,25,28H,3-9,13,19,21-23H2,1-2H3,(H,29,30);/q;+1/p-1/t25-;/m1./s1
InChIKeyGKLLXFPDVCHWRQ-VQIWEWKSSA-M
XLogP2.56
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate?
The IUPAC name of lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate (CID 44523278) is lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate.
What is the SMILES notation for lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate?
The canonical SMILES for lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate is CCCCCCCCCCS(=O)(=O)N[C@H](COCc1cccc(Oc2ccccc2)c1)COP(=O)([O-])OC.[Li+].
What is the InChIKey of lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate?
The InChIKey is GKLLXFPDVCHWRQ-VQIWEWKSSA-M. The full InChI is InChI=1S/C27H42NO8PS.Li/c1-3-4-5-6-7-8-9-13-19-38(31,32)28-25(23-35-37(29,30)33-2)22-34-21-24-15-14-18-27(20-24)36-26-16-11-10-12-17-26;/h10-12,14-18,20,25,28H,3-9,13,19,21-23H2,1-2H3,(H,29,30);/q;+1/p-1/t25-;/m1./s1.
What are the key properties of lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate?
lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate has a molecular weight of 577.61 g/mol, XLogP of 2.56, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(2R)-2-(decylsulfonylamino)-3-[(3-phenoxyphenyl)methoxy]propyl] methyl phosphate is sourced from PubChem (CID 44523278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).