quinolin-4-ylmethyl 4-methylbenzenesulfonate

C17H15NO3S — CID 171784161

IUPACquinolin-4-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccnc3ccccc23)cc1
InChIInChI=1S/C17H15NO3S/c1-13-6-8-15(9-7-13)22(19,20)21-12-14-10-11-18-17-5-3-2-4-16(14)17/h2-11H,12H2,1H3
InChIKeyCULPWTLGRANRCL-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.45
Rot. Bonds4

About quinolin-4-ylmethyl 4-methylbenzenesulfonate

quinolin-4-ylmethyl 4-methylbenzenesulfonate (PubChem CID 171784161) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is quinolin-4-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namequinolin-4-ylmethyl 4-methylbenzenesulfonate
PubChem CID171784161
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namequinolin-4-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccnc3ccccc23)cc1
InChIInChI=1S/C17H15NO3S/c1-13-6-8-15(9-7-13)22(19,20)21-12-14-10-11-18-17-5-3-2-4-16(14)17/h2-11H,12H2,1H3
InChIKeyCULPWTLGRANRCL-UHFFFAOYSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.45
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 quinolin-4-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of quinolin-4-ylmethyl 4-methylbenzenesulfonate (CID 171784161) is quinolin-4-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for quinolin-4-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for quinolin-4-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccnc3ccccc23)cc1.
What is the InChIKey of quinolin-4-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is CULPWTLGRANRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-13-6-8-15(9-7-13)22(19,20)21-12-14-10-11-18-17-5-3-2-4-16(14)17/h2-11H,12H2,1H3.
What are the key properties of quinolin-4-ylmethyl 4-methylbenzenesulfonate?
quinolin-4-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-4-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171784161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).