1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid

C13H15NO4S — CID 91873634

IUPAC1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid
SMILESCCC(c1cnc2ccc(OC)cc2c1)S(=O)(=O)O
InChIInChI=1S/C13H15NO4S/c1-3-13(19(15,16)17)10-6-9-7-11(18-2)4-5-12(9)14-8-10/h4-8,13H,3H2,1-2H3,(H,15,16,17)
InChIKeyRMHVXXDUQZSIAG-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.58
Rot. Bonds4

About 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid

1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid (PubChem CID 91873634) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid
PubChem CID91873634
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid
SMILESCCC(c1cnc2ccc(OC)cc2c1)S(=O)(=O)O
InChIInChI=1S/C13H15NO4S/c1-3-13(19(15,16)17)10-6-9-7-11(18-2)4-5-12(9)14-8-10/h4-8,13H,3H2,1-2H3,(H,15,16,17)
InChIKeyRMHVXXDUQZSIAG-UHFFFAOYSA-N
XLogP2.58
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(6-methoxyquinolin-3-yl)methanol
CID 174710700
hydroxy-(6-methoxynaphthalen-2-yl)methanesulfonic acid
CID 4161166
2-(6-methoxyquinolin-3-yl)sulfanylacetaldehyde
CID 86662005
ethyl (2S)-2-amino-3-(6-methoxyquinolin-3-yl)propanoate
CID 18637046
methyl 3-(6-methoxyquinolin-3-yl)-3-oxopropanoate
CID 82665608
tert-butyl 2-(3-methoxyquinolin-6-yl)propanoate;hydrochloride
CID 143835035
(6-methoxyquinolin-3-yl)carbamic acid
CID 22326813
(6-methoxyquinolin-3-yl)-phenylmethanone
CID 102416724
1-(4-methylsulfonyloxyphenyl)propane-1-sulfonic acid
CID 151290444
1-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)-4-sulfobutoxy]butane-1-sulfonic acid
CID 88754942
N-(2-hydroxyethyl)-6-methoxyquinoline-3-carboxamide
CID 110489941
(6-methoxyquinolin-3-yl)-trimethylstannane;(7-methoxyquinolin-3-yl)-trimethylstannane
CID 67836027

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid?
The IUPAC name of 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid (CID 91873634) is 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid is CCC(c1cnc2ccc(OC)cc2c1)S(=O)(=O)O.
What is the InChIKey of 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid?
The InChIKey is RMHVXXDUQZSIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-3-13(19(15,16)17)10-6-9-7-11(18-2)4-5-12(9)14-8-10/h4-8,13H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid?
1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid has a molecular weight of 281.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxyquinolin-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 91873634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).