quinolin-6-yl methanesulfonate

C20H18N2O6S2 — CID 157288502

IUPACquinolin-6-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ncccc2c1.CS(=O)(=O)Oc1ccc2ncccc2c1
InChIInChI=1S/2C10H9NO3S/c2*1-15(12,13)14-9-4-5-10-8(7-9)3-2-6-11-10/h2*2-7H,1H3
InChIKeyBANCHTJQLIKRPY-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.15
Rot. Bonds4

About quinolin-6-yl methanesulfonate

quinolin-6-yl methanesulfonate (PubChem CID 157288502) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is quinolin-6-yl methanesulfonate.

Molecular Properties

Compound Namequinolin-6-yl methanesulfonate
PubChem CID157288502
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Namequinolin-6-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2ncccc2c1.CS(=O)(=O)Oc1ccc2ncccc2c1
InChIInChI=1S/2C10H9NO3S/c2*1-15(12,13)14-9-4-5-10-8(7-9)3-2-6-11-10/h2*2-7H,1H3
InChIKeyBANCHTJQLIKRPY-UHFFFAOYSA-N
XLogP3.15
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylpropan-2-yl)oxy]quinoline
CID 59854598
ethene;6-methoxyquinoline
CID 174599262
6-phosphorosooxyquinoline
CID 21130862
quinolin-6-yl formate
CID 57289431
ethane;6-methylsulfonylquinoline
CID 156875641
phenanthridin-2-yl methanesulfonate
CID 154457207
6-(2-methylsulfonylpropan-2-yl)quinoline
CID 91258076
6-(4-methylsulfonylphenyl)quinoline
CID 72888822
6-prop-2-enoxyquinoline
CID 21107330
6-tridecoxyquinoline
CID 174908858
1-quinolin-6-yloxypropan-2-amine
CID 86262441
quinoline-6-sulfonamide
CID 23273907

Frequently Asked Questions

What is the IUPAC name of quinolin-6-yl methanesulfonate?
The IUPAC name of quinolin-6-yl methanesulfonate (CID 157288502) 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.CS(=O)(=O)Oc1ccc2ncccc2c1.
What is the InChIKey of quinolin-6-yl methanesulfonate?
The InChIKey is BANCHTJQLIKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9NO3S/c2*1-15(12,13)14-9-4-5-10-8(7-9)3-2-6-11-10/h2*2-7H,1H3.
What are the key properties of quinolin-6-yl methanesulfonate?
quinolin-6-yl methanesulfonate has a molecular weight of 446.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-6-yl methanesulfonate is sourced from PubChem (CID 157288502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).