[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate

C20H28O4P2S — CID 134886332

IUPAC[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate
SMILESC[C@H](CC[C@H](C)OS(=O)(=O)O)PCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H28O4P2S/c1-17(24-27(21,22)23)13-14-18(2)25-15-16-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,25H,13-16H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyVLORAIDRNSOEIY-ZWKOTPCHSA-N
MW426.46 g/mol
LogP4.17
Rot. Bonds11

About [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate

[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate (PubChem CID 134886332) has the molecular formula C20H28O4P2S and a molecular weight of 426.46 g/mol. Its IUPAC name is [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate
PubChem CID134886332
Molecular FormulaC20H28O4P2S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate
SMILESC[C@H](CC[C@H](C)OS(=O)(=O)O)PCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H28O4P2S/c1-17(24-27(21,22)23)13-14-18(2)25-15-16-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,25H,13-16H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1
InChIKeyVLORAIDRNSOEIY-ZWKOTPCHSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate (CID 134886332) is [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate is C[C@H](CC[C@H](C)OS(=O)(=O)O)PCCP(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate?
The InChIKey is VLORAIDRNSOEIY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28O4P2S/c1-17(24-27(21,22)23)13-14-18(2)25-15-16-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,25H,13-16H2,1-2H3,(H,21,22,23)/t17-,18+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate?
[(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate has a molecular weight of 426.46 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-diphenylphosphanylethylphosphanyl)hexan-2-yl] hydrogen sulfate is sourced from PubChem (CID 134886332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).