(2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate

C17H14ClNO3S — CID 2278655

IUPAC(2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cc(Cl)ccc3C)c2n1
InChIInChI=1S/C17H14ClNO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3
InChIKeyMQBAQBJLYQZSQT-UHFFFAOYSA-N
MW347.82 g/mol
LogP4.27
Rot. Bonds3

About (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate

(2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate (PubChem CID 2278655) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate
PubChem CID2278655
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name(2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cc(Cl)ccc3C)c2n1
InChIInChI=1S/C17H14ClNO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3
InChIKeyMQBAQBJLYQZSQT-UHFFFAOYSA-N
XLogP4.27
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate (CID 2278655) is (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3cc(Cl)ccc3C)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate?
The InChIKey is MQBAQBJLYQZSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate?
(2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate has a molecular weight of 347.82 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 5-chloro-2-methylbenzenesulfonate is sourced from PubChem (CID 2278655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).