(2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate

C26H19NO3S — CID 18403980

IUPAC(2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(-c3ccc4ccccc4c3)nc3ccccc23)cc1
InChIInChI=1S/C26H19NO3S/c1-18-10-14-22(15-11-18)31(28,29)30-26-17-25(27-24-9-5-4-8-23(24)26)21-13-12-19-6-2-3-7-20(19)16-21/h2-17H,1H3
InChIKeyPIASYDHPAJSCNW-UHFFFAOYSA-N
MW425.51 g/mol
LogP6.13
Rot. Bonds4

About (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate

(2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate (PubChem CID 18403980) has the molecular formula C26H19NO3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate
PubChem CID18403980
Molecular FormulaC26H19NO3S
Molecular Weight425.51 g/mol
Exact Mass425.11
IUPAC Name(2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(-c3ccc4ccccc4c3)nc3ccccc23)cc1
InChIInChI=1S/C26H19NO3S/c1-18-10-14-22(15-11-18)31(28,29)30-26-17-25(27-24-9-5-4-8-23(24)26)21-13-12-19-6-2-3-7-20(19)16-21/h2-17H,1H3
InChIKeyPIASYDHPAJSCNW-UHFFFAOYSA-N
XLogP6.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-Tetrahydroacridin-9-yl 4-methoxybenzenesulfonate
CID 23729778
(2-Phenylquinolin-4-yl) 4-methylbenzenesulfonate
CID 363320
(2-Phenylquinolin-4-yl) methanesulfonate
CID 14954068
(1-Phenanthridin-6-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 164672075
14-Azaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),22,24,26,28-pentadecaen-13-yl trifluoromethanesulfonate
CID 166446550
2-Methyl-8-quinolinyl 2,4-dimethylbenzenesulfonate
CID 1724627
Tosyloxyquinoline
CID 12567107
1-Methylisoquinolin-3-yl 4-methylbenzenesulfonate
CID 14117793
2-(4-Hydroxy-styryl)-1-methylquinolinium 4-methylbenzenesulfonate
CID 129826825
2-Methyl-4-quinolinyl 2,4,5-trimethylbenzenesulfonate
CID 1818592
3-(2-Hydroxyphenyl)benzo[f]quinoline-9-sulfonic acid
CID 135499470
Trifluoro-methanesulfonic acid 2-methyl-8-(2,4,6-trimethyl-phenyl)-quinolin-4-yl ester
CID 54320035

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate (CID 18403980) is (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(-c3ccc4ccccc4c3)nc3ccccc23)cc1.
What is the InChIKey of (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is PIASYDHPAJSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S/c1-18-10-14-22(15-11-18)31(28,29)30-26-17-25(27-24-9-5-4-8-23(24)26)21-13-12-19-6-2-3-7-20(19)16-21/h2-17H,1H3.
What are the key properties of (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate?
(2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 425.51 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-ylquinolin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 18403980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).