lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate

C27H31LiO4S — CID 23672804

IUPAClithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate
SMILESCCCCCCCCC(O)c1ccc2ccc(CS(=O)c3cccc(C(=O)[O-])c3)cc2c1.[Li+]
InChIInChI=1S/C27H32O4S.Li/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-32(31)25-10-8-9-23(18-25)27(29)30;/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyILCWDBDIKGXXFY-UHFFFAOYSA-M
MW458.55 g/mol
LogP2.30
Rot. Bonds12

About lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate

lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate (PubChem CID 23672804) has the molecular formula C27H31LiO4S and a molecular weight of 458.55 g/mol. Its IUPAC name is lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate.

Molecular Properties

Compound Namelithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate
PubChem CID23672804
Molecular FormulaC27H31LiO4S
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Namelithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate
SMILESCCCCCCCCC(O)c1ccc2ccc(CS(=O)c3cccc(C(=O)[O-])c3)cc2c1.[Li+]
InChIInChI=1S/C27H32O4S.Li/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-32(31)25-10-8-9-23(18-25)27(29)30;/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyILCWDBDIKGXXFY-UHFFFAOYSA-M
XLogP2.30
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate?
The IUPAC name of lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate (CID 23672804) is lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate.
What is the SMILES notation for lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate?
The canonical SMILES for lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate is CCCCCCCCC(O)c1ccc2ccc(CS(=O)c3cccc(C(=O)[O-])c3)cc2c1.[Li+].
What is the InChIKey of lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate?
The InChIKey is ILCWDBDIKGXXFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32O4S.Li/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-32(31)25-10-8-9-23(18-25)27(29)30;/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate?
lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate has a molecular weight of 458.55 g/mol, XLogP of 2.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfinyl]benzoate is sourced from PubChem (CID 23672804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).