3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid

C16H16ClNO2S — CID 123272031

IUPAC3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid
SMILESCN1Cc2c(Cl)cccc2C(c2cccc(S(=O)O)c2)C1
InChIInChI=1S/C16H16ClNO2S/c1-18-9-14(11-4-2-5-12(8-11)21(19)20)13-6-3-7-16(17)15(13)10-18/h2-8,14H,9-10H2,1H3,(H,19,20)
InChIKeyCNZGJSCBJGAIRM-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.50
Rot. Bonds2

About 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid

3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid (PubChem CID 123272031) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid
PubChem CID123272031
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid
SMILESCN1Cc2c(Cl)cccc2C(c2cccc(S(=O)O)c2)C1
InChIInChI=1S/C16H16ClNO2S/c1-18-9-14(11-4-2-5-12(8-11)21(19)20)13-6-3-7-16(17)15(13)10-18/h2-8,14H,9-10H2,1H3,(H,19,20)
InChIKeyCNZGJSCBJGAIRM-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid?
The IUPAC name of 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid (CID 123272031) is 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid.
What is the SMILES notation for 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid?
The canonical SMILES for 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid is CN1Cc2c(Cl)cccc2C(c2cccc(S(=O)O)c2)C1.
What is the InChIKey of 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid?
The InChIKey is CNZGJSCBJGAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-18-9-14(11-4-2-5-12(8-11)21(19)20)13-6-3-7-16(17)15(13)10-18/h2-8,14H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid?
3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid has a molecular weight of 321.83 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfinic acid is sourced from PubChem (CID 123272031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).