methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate

C18H16N2O3S — CID 23591280

IUPACmethyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(/N=N/c2cccc3cc(C)ccc23)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-6-11-17-14(12-13)4-3-5-18(17)20-19-15-7-9-16(10-8-15)24(21,22)23-2/h3-12H,1-2H3/b20-19+
InChIKeyHCWMVYJJGPYTEE-FMQUCBEESA-N
MW340.40 g/mol
LogP4.90
Rot. Bonds4

About methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate

methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate (PubChem CID 23591280) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
PubChem CID23591280
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(/N=N/c2cccc3cc(C)ccc23)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-6-11-17-14(12-13)4-3-5-18(17)20-19-15-7-9-16(10-8-15)24(21,22)23-2/h3-12H,1-2H3/b20-19+
InChIKeyHCWMVYJJGPYTEE-FMQUCBEESA-N
XLogP4.90
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
The IUPAC name of methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate (CID 23591280) is methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate.
What is the SMILES notation for methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
The canonical SMILES for methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate is COS(=O)(=O)c1ccc(/N=N/c2cccc3cc(C)ccc23)cc1.
What is the InChIKey of methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
The InChIKey is HCWMVYJJGPYTEE-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-6-11-17-14(12-13)4-3-5-18(17)20-19-15-7-9-16(10-8-15)24(21,22)23-2/h3-12H,1-2H3/b20-19+.
What are the key properties of methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate?
methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate has a molecular weight of 340.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-methylnaphthalen-1-yl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23591280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).