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

C27H31LiO3S — CID 23672803

IUPAClithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate
SMILESCCCCCCCCC(O)c1ccc2ccc(CSc3cccc(C(=O)[O-])c3)cc2c1.[Li+]
InChIInChI=1S/C27H32O3S.Li/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-31-25-10-8-9-23(18-25)27(29)30;/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyMPNRRRAWTVPGNY-UHFFFAOYSA-M
MW442.55 g/mol
LogP3.28
Rot. Bonds12

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

lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate (PubChem CID 23672803) has the molecular formula C27H31LiO3S and a molecular weight of 442.55 g/mol. Its IUPAC name is lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Namelithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate
PubChem CID23672803
Molecular FormulaC27H31LiO3S
Molecular Weight442.55 g/mol
Exact Mass442.22
IUPAC Namelithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate
SMILESCCCCCCCCC(O)c1ccc2ccc(CSc3cccc(C(=O)[O-])c3)cc2c1.[Li+]
InChIInChI=1S/C27H32O3S.Li/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-31-25-10-8-9-23(18-25)27(29)30;/h8-10,12-18,26,28H,2-7,11,19H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyMPNRRRAWTVPGNY-UHFFFAOYSA-M
XLogP3.28
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.28
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]methylsulfanyl]benzoate?
The IUPAC name of lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate (CID 23672803) is lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate is CCCCCCCCC(O)c1ccc2ccc(CSc3cccc(C(=O)[O-])c3)cc2c1.[Li+].
What is the InChIKey of lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate?
The InChIKey is MPNRRRAWTVPGNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32O3S.Li/c1-2-3-4-5-6-7-11-26(28)22-15-14-21-13-12-20(16-24(21)17-22)19-31-25-10-8-9-23(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]methylsulfanyl]benzoate?
lithium 3-[[7-(1-hydroxynonyl)naphthalen-2-yl]methylsulfanyl]benzoate has a molecular weight of 442.55 g/mol, XLogP of 3.28, 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]methylsulfanyl]benzoate is sourced from PubChem (CID 23672803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).