3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid

C19H19NO2S — CID 174406103

IUPAC3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
SMILESO=S(O)CCCc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C19H19NO2S/c21-23(22)13-3-4-15-7-9-16(10-8-15)14-19-18-6-2-1-5-17(18)11-12-20-19/h1-2,5-12H,3-4,13-14H2,(H,21,22)
InChIKeyTZYIKRHGVOKJHO-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid

3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid (PubChem CID 174406103) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
PubChem CID174406103
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid
SMILESO=S(O)CCCc1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C19H19NO2S/c21-23(22)13-3-4-15-7-9-16(10-8-15)14-19-18-6-2-1-5-17(18)11-12-20-19/h1-2,5-12H,3-4,13-14H2,(H,21,22)
InChIKeyTZYIKRHGVOKJHO-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.98
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-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid?
The IUPAC name of 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid (CID 174406103) is 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid.
What is the SMILES notation for 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid?
The canonical SMILES for 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid is O=S(O)CCCc1ccc(Cc2nccc3ccccc23)cc1.
What is the InChIKey of 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid?
The InChIKey is TZYIKRHGVOKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-23(22)13-3-4-15-7-9-16(10-8-15)14-19-18-6-2-1-5-17(18)11-12-20-19/h1-2,5-12H,3-4,13-14H2,(H,21,22).
What are the key properties of 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid?
3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid has a molecular weight of 325.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(isoquinolin-1-ylmethyl)phenyl]propane-1-sulfinic acid is sourced from PubChem (CID 174406103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).