quinolin-6-yl methanesulfonate

C10H9NO3S — CID 54751777

IUPACquinolin-6-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ncccc2c1
InChIInChI=1S/C10H9NO3S/c1-15(12,13)14-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
InChIKeyQRCFHLPKTQRDNT-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.57
Rot. Bonds2

About quinolin-6-yl methanesulfonate

quinolin-6-yl methanesulfonate (PubChem CID 54751777) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is quinolin-6-yl methanesulfonate.

Molecular Properties

Compound Namequinolin-6-yl methanesulfonate
PubChem CID54751777
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namequinolin-6-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ncccc2c1
InChIInChI=1S/C10H9NO3S/c1-15(12,13)14-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
InChIKeyQRCFHLPKTQRDNT-UHFFFAOYSA-N
XLogP1.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.57
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-6-yl methanesulfonate?
The IUPAC name of quinolin-6-yl methanesulfonate (CID 54751777) is quinolin-6-yl methanesulfonate.
What is the SMILES notation for quinolin-6-yl methanesulfonate?
The canonical SMILES for quinolin-6-yl methanesulfonate is CS(=O)(=O)Oc1ccc2ncccc2c1.
What is the InChIKey of quinolin-6-yl methanesulfonate?
The InChIKey is QRCFHLPKTQRDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-15(12,13)14-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3.
What are the key properties of quinolin-6-yl methanesulfonate?
quinolin-6-yl methanesulfonate has a molecular weight of 223.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-6-yl methanesulfonate is sourced from PubChem (CID 54751777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).