dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate

C29H28Li2O8P2S2 — CID 15903954

IUPACdilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate
SMILESO=S(=O)([O-])OCC(COS(=O)(=O)[O-])(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.[Li+].[Li+]
InChIInChI=1S/C29H30O8P2S2.2Li/c30-40(31,32)36-21-29(22-37-41(33,34)35,23-38(25-13-5-1-6-14-25)26-15-7-2-8-16-26)24-39(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;/h1-20H,21-24H2,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeyVXCKJMZLMGMWIG-UHFFFAOYSA-L
MW644.50 g/mol
LogP-2.80
Rot. Bonds14

About dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate

dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate (PubChem CID 15903954) has the molecular formula C29H28Li2O8P2S2 and a molecular weight of 644.50 g/mol. Its IUPAC name is dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate.

Molecular Properties

Compound Namedilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate
PubChem CID15903954
Molecular FormulaC29H28Li2O8P2S2
Molecular Weight644.50 g/mol
Exact Mass644.10
IUPAC Namedilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate
SMILESO=S(=O)([O-])OCC(COS(=O)(=O)[O-])(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.[Li+].[Li+]
InChIInChI=1S/C29H30O8P2S2.2Li/c30-40(31,32)36-21-29(22-37-41(33,34)35,23-38(25-13-5-1-6-14-25)26-15-7-2-8-16-26)24-39(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;/h1-20H,21-24H2,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeyVXCKJMZLMGMWIG-UHFFFAOYSA-L
XLogP-2.80
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.50
LogP ≤ 5-2.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(diphenylphosphanylmethyl)-2-ethylbutyl]-diphenylphosphane
CID 22052782
(2,2-dichloro-3-diphenylphosphanylpropyl)-diphenylphosphane;palladium
CID 175711479
(2,2-dichloro-3-diphenylphosphanylpropyl)-diphenylphosphane;nickel(2+)
CID 131716311
(3-diphenylphosphanyl-2,2-dimethylpropyl)-diphenylphosphane;methane
CID 159058846
2,2-dimethylpropyl(diphenyl)phosphane;formaldehyde;rhodium
CID 88689211
diphenylphosphanylmethyl(diphenyl)phosphane;ruthenium
CID 87761562
(1,1-dibromo-2-diphenylphosphanylethyl)-diphenylphosphane
CID 21297174
[2,2-bis(diphenylphosphanylmethyl)-3,3-dimethylbutyl]-diphenylphosphane
CID 59318614
1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol
CID 88810681
[2,2-bis(diphenylphosphanylmethyl)-3-[(4-ethenylphenyl)methoxy]propyl]-diphenylphosphane
CID 101101962
potassium 2-(diphenylphosphanylmethyl)benzenesulfonate
CID 59163443
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962

Frequently Asked Questions

What is the IUPAC name of dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate?
The IUPAC name of dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate (CID 15903954) is dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate.
What is the SMILES notation for dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate?
The canonical SMILES for dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate is O=S(=O)([O-])OCC(COS(=O)(=O)[O-])(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.[Li+].[Li+].
What is the InChIKey of dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate?
The InChIKey is VXCKJMZLMGMWIG-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H30O8P2S2.2Li/c30-40(31,32)36-21-29(22-37-41(33,34)35,23-38(25-13-5-1-6-14-25)26-15-7-2-8-16-26)24-39(27-17-9-3-10-18-27)28-19-11-4-12-20-28;;/h1-20H,21-24H2,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2.
What are the key properties of dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate?
dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate has a molecular weight of 644.50 g/mol, XLogP of -2.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;[2,2-bis(diphenylphosphanylmethyl)-3-sulfonatooxypropyl] sulfate is sourced from PubChem (CID 15903954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).