4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline

C17H21NO3S — CID 86651819

IUPAC4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,6-8H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyOTEJFVUHRWMYCX-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.92
Rot. Bonds1

About 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline

4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 86651819) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID86651819
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccccc2C1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H13N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,6-8H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyOTEJFVUHRWMYCX-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydrogen sulfate;hydron;2-methyl-3,4-dihydro-1H-isoquinoline
CID 173214818
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid
CID 45358429
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline (CID 86651819) is 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccccc2C1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OTEJFVUHRWMYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C7H8O3S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,6-8H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline?
4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.43 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 86651819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).