(6-chloroquinolin-2-yl) 4-methylbenzenesulfonate

C16H12ClNO3S — CID 135076417

IUPAC(6-chloroquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-11-2-6-14(7-3-11)22(19,20)21-16-9-4-12-10-13(17)5-8-15(12)18-16/h2-10H,1H3
InChIKeyAPNUPGNQXHIBGF-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.96
Rot. Bonds3

About (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate

(6-chloroquinolin-2-yl) 4-methylbenzenesulfonate (PubChem CID 135076417) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-chloroquinolin-2-yl) 4-methylbenzenesulfonate
PubChem CID135076417
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name(6-chloroquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C16H12ClNO3S/c1-11-2-6-14(7-3-11)22(19,20)21-16-9-4-12-10-13(17)5-8-15(12)18-16/h2-10H,1H3
InChIKeyAPNUPGNQXHIBGF-UHFFFAOYSA-N
XLogP3.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.96
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 (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate (CID 135076417) is (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(Cl)ccc3n2)cc1.
What is the InChIKey of (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is APNUPGNQXHIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-11-2-6-14(7-3-11)22(19,20)21-16-9-4-12-10-13(17)5-8-15(12)18-16/h2-10H,1H3.
What are the key properties of (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate?
(6-chloroquinolin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 333.80 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloroquinolin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 135076417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).