4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid

C17H15NO3S — CID 22032785

IUPAC4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid
SMILESCc1cc(COc2ccc(S(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C17H15NO3S/c1-12-10-13(16-4-2-3-5-17(16)18-12)11-21-14-6-8-15(9-7-14)22(19)20/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXIDXSJFGTZYPTD-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.70
Rot. Bonds4

About 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid

4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid (PubChem CID 22032785) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid
PubChem CID22032785
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid
SMILESCc1cc(COc2ccc(S(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C17H15NO3S/c1-12-10-13(16-4-2-3-5-17(16)18-12)11-21-14-6-8-15(9-7-14)22(19)20/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXIDXSJFGTZYPTD-UHFFFAOYSA-N
XLogP3.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methanamine
CID 22148915
[4-[(2-methylquinolin-4-yl)methoxy]phenyl] pentanoate
CID 143099066
N-hydroxy-1-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
CID 130293043
4-[(2-methylquinolin-4-yl)methoxy]thiophene-2-carboxylic acid
CID 79234546
1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 67562723
3-[(2-methylquinolin-4-yl)methoxy]benzaldehyde
CID 78994185
ethyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]-3-(2-oxoethyl)azetidine-1-carboxylate
CID 130282803
1-(3,3-dimethylbutanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfinylamino]azetidine-3-carboxamide
CID 130282854
(1S,2Z)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methylidene]cyclopropane-1-carboxamide
CID 163750186
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfanylmethyl]-1,3-dihydroimidazol-2-one
CID 11406269
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid?
The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid (CID 22032785) is 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid.
What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid?
The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid is Cc1cc(COc2ccc(S(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid?
The InChIKey is XIDXSJFGTZYPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-10-13(16-4-2-3-5-17(16)18-12)11-21-14-6-8-15(9-7-14)22(19)20/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid?
4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid has a molecular weight of 313.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylquinolin-4-yl)methoxy]benzenesulfinic acid is sourced from PubChem (CID 22032785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).