CID 86752306

C11H18LiNO7PS — CID 86752306

IUPAC—
SMILESCCOP(=O)(OCC)C(O)(Cc1cccnc1)S(=O)(=O)O.[Li]
InChIInChI=1S/C11H18NO7PS.Li/c1-3-18-20(14,19-4-2)11(13,21(15,16)17)8-10-6-5-7-12-9-10;/h5-7,9,13H,3-4,8H2,1-2H3,(H,15,16,17);
InChIKeyICXRHKDFBMHYGZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.04
Rot. Bonds8

About CID 86752306

CID 86752306 (PubChem CID 86752306) has the molecular formula C11H18LiNO7PS and a molecular weight of 346.25 g/mol.

Molecular Properties

Compound NameCID 86752306
PubChem CID86752306
Molecular FormulaC11H18LiNO7PS
Molecular Weight346.25 g/mol
Exact Mass346.07
IUPAC Name—
SMILESCCOP(=O)(OCC)C(O)(Cc1cccnc1)S(=O)(=O)O.[Li]
InChIInChI=1S/C11H18NO7PS.Li/c1-3-18-20(14,19-4-2)11(13,21(15,16)17)8-10-6-5-7-12-9-10;/h5-7,9,13H,3-4,8H2,1-2H3,(H,15,16,17);
InChIKeyICXRHKDFBMHYGZ-UHFFFAOYSA-N
XLogP1.04
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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ethyl pyridin-3-ylmethanesulfonate
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CID 45114147
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1,1,2-tripyridin-3-ylethanol
CID 57425683
1-pyridin-3-ylpropane-2-sulfonic acid
CID 162352665
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
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diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
CID 19075739
3-(2-diethoxyphosphorylethynyl)pyridine
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Frequently Asked Questions

What is the IUPAC name of CID 86752306?
The IUPAC name of CID 86752306 (CID 86752306) is not available.
What is the SMILES notation for CID 86752306?
The canonical SMILES for CID 86752306 is CCOP(=O)(OCC)C(O)(Cc1cccnc1)S(=O)(=O)O.[Li].
What is the InChIKey of CID 86752306?
The InChIKey is ICXRHKDFBMHYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO7PS.Li/c1-3-18-20(14,19-4-2)11(13,21(15,16)17)8-10-6-5-7-12-9-10;/h5-7,9,13H,3-4,8H2,1-2H3,(H,15,16,17);.
What are the key properties of CID 86752306?
CID 86752306 has a molecular weight of 346.25 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86752306 is sourced from PubChem (CID 86752306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).