[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid

C13H19NO4S — CID 58350917

IUPAC[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid
SMILESCC1(C)CC(CS(=O)(=O)O)c2ccc(CO)cc2N1
InChIInChI=1S/C13H19NO4S/c1-13(2)6-10(8-19(16,17)18)11-4-3-9(7-15)5-12(11)14-13/h3-5,10,14-15H,6-8H2,1-2H3,(H,16,17,18)
InChIKeyMKJZUNBKJNGKHJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.74
Rot. Bonds3

About [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid

[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid (PubChem CID 58350917) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid
PubChem CID58350917
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid
SMILESCC1(C)CC(CS(=O)(=O)O)c2ccc(CO)cc2N1
InChIInChI=1S/C13H19NO4S/c1-13(2)6-10(8-19(16,17)18)11-4-3-9(7-15)5-12(11)14-13/h3-5,10,14-15H,6-8H2,1-2H3,(H,16,17,18)
InChIKeyMKJZUNBKJNGKHJ-UHFFFAOYSA-N
XLogP1.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid?
The IUPAC name of [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid (CID 58350917) is [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid.
What is the SMILES notation for [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid?
The canonical SMILES for [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid is CC1(C)CC(CS(=O)(=O)O)c2ccc(CO)cc2N1.
What is the InChIKey of [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid?
The InChIKey is MKJZUNBKJNGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2)6-10(8-19(16,17)18)11-4-3-9(7-15)5-12(11)14-13/h3-5,10,14-15H,6-8H2,1-2H3,(H,16,17,18).
What are the key properties of [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid?
[7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid has a molecular weight of 285.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-quinolin-4-yl]methanesulfonic acid is sourced from PubChem (CID 58350917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).