4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole

C28H22N2O4S — CID 10322984

IUPAC4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole
SMILESC[n+]1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H15N2O.C7H8O3S/c1-23-12-10-14(11-13-23)21-22-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20(19)24-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-13H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHDQHJPOOPJSDHC-UHFFFAOYSA-M
MW482.56 g/mol
LogP5.52
Rot. Bonds2

About 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole

4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole (PubChem CID 10322984) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole
PubChem CID10322984
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole
SMILESC[n+]1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H15N2O.C7H8O3S/c1-23-12-10-14(11-13-23)21-22-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20(19)24-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-13H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHDQHJPOOPJSDHC-UHFFFAOYSA-M
XLogP5.52
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole (CID 10322984) is 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole is C[n+]1ccc(-c2nc3c4ccccc4c4ccccc4c3o2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole?
The InChIKey is HDQHJPOOPJSDHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15N2O.C7H8O3S/c1-23-12-10-14(11-13-23)21-22-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)20(19)24-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-13H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole?
4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole has a molecular weight of 482.56 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 10322984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).