methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate

C20H17NO5S — CID 177398175

IUPACmethyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(O)c1/C=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H17NO5S/c1-13-7-9-15(10-8-13)27(24,25)21-12-18-17(20(23)26-2)11-14-5-3-4-6-16(14)19(18)22/h3-12,22H,1-2H3/b21-12+
InChIKeyJFDTYTYPFGGDGR-CIAFOILYSA-N
MW383.43 g/mol
LogP3.45
Rot. Bonds4

About methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate

methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate (PubChem CID 177398175) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate
PubChem CID177398175
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Namemethyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2c(O)c1/C=N/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H17NO5S/c1-13-7-9-15(10-8-13)27(24,25)21-12-18-17(20(23)26-2)11-14-5-3-4-6-16(14)19(18)22/h3-12,22H,1-2H3/b21-12+
InChIKeyJFDTYTYPFGGDGR-CIAFOILYSA-N
XLogP3.45
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate (CID 177398175) is methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2c(O)c1/C=N/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate?
The InChIKey is JFDTYTYPFGGDGR-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-13-7-9-15(10-8-13)27(24,25)21-12-18-17(20(23)26-2)11-14-5-3-4-6-16(14)19(18)22/h3-12,22H,1-2H3/b21-12+.
What are the key properties of methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate?
methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[(E)-(4-methylphenyl)sulfonyliminomethyl]naphthalene-2-carboxylate is sourced from PubChem (CID 177398175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).