(8-chloroquinolin-4-yl) 4-methylbenzenesulfinate

C16H12ClNO2S — CID 132559552

IUPAC(8-chloroquinolin-4-yl) 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)Oc2ccnc3c(Cl)cccc23)cc1
InChIInChI=1S/C16H12ClNO2S/c1-11-5-7-12(8-6-11)21(19)20-15-9-10-18-16-13(15)3-2-4-14(16)17/h2-10H,1H3
InChIKeyMVHHJGFALYPSCU-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.30
Rot. Bonds3

About (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate

(8-chloroquinolin-4-yl) 4-methylbenzenesulfinate (PubChem CID 132559552) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate.

Molecular Properties

Compound Name(8-chloroquinolin-4-yl) 4-methylbenzenesulfinate
PubChem CID132559552
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name(8-chloroquinolin-4-yl) 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)Oc2ccnc3c(Cl)cccc23)cc1
InChIInChI=1S/C16H12ClNO2S/c1-11-5-7-12(8-6-11)21(19)20-15-9-10-18-16-13(15)3-2-4-14(16)17/h2-10H,1H3
InChIKeyMVHHJGFALYPSCU-UHFFFAOYSA-N
XLogP4.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate?
The IUPAC name of (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate (CID 132559552) is (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate.
What is the SMILES notation for (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate?
The canonical SMILES for (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate is Cc1ccc(S(=O)Oc2ccnc3c(Cl)cccc23)cc1.
What is the InChIKey of (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate?
The InChIKey is MVHHJGFALYPSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c1-11-5-7-12(8-6-11)21(19)20-15-9-10-18-16-13(15)3-2-4-14(16)17/h2-10H,1H3.
What are the key properties of (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate?
(8-chloroquinolin-4-yl) 4-methylbenzenesulfinate has a molecular weight of 317.80 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloroquinolin-4-yl) 4-methylbenzenesulfinate is sourced from PubChem (CID 132559552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).