(2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite

C12H4N2O6S2-2 — CID 170651379

IUPAC(2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite
SMILESN#Cc1c(C#N)c(OS(=O)[O-])c2ccccc2c1OS(=O)[O-]
InChIInChI=1S/C12H6N2O6S2/c13-5-9-10(6-14)12(20-22(17)18)8-4-2-1-3-7(8)11(9)19-21(15)16/h1-4H,(H,15,16)(H,17,18)/p-2
InChIKeyDCIMQVAAIRUAFA-UHFFFAOYSA-L
MW336.31 g/mol
LogP0.93
Rot. Bonds4

About (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite

(2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite (PubChem CID 170651379) has the molecular formula C12H4N2O6S2-2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite.

Molecular Properties

Compound Name(2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite
PubChem CID170651379
Molecular FormulaC12H4N2O6S2-2
Molecular Weight336.31 g/mol
Exact Mass335.95
IUPAC Name(2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite
SMILESN#Cc1c(C#N)c(OS(=O)[O-])c2ccccc2c1OS(=O)[O-]
InChIInChI=1S/C12H6N2O6S2/c13-5-9-10(6-14)12(20-22(17)18)8-4-2-1-3-7(8)11(9)19-21(15)16/h1-4H,(H,15,16)(H,17,18)/p-2
InChIKeyDCIMQVAAIRUAFA-UHFFFAOYSA-L
XLogP0.93
TPSA146.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite?
The IUPAC name of (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite (CID 170651379) is (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite.
What is the SMILES notation for (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite?
The canonical SMILES for (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite is N#Cc1c(C#N)c(OS(=O)[O-])c2ccccc2c1OS(=O)[O-].
What is the InChIKey of (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite?
The InChIKey is DCIMQVAAIRUAFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H6N2O6S2/c13-5-9-10(6-14)12(20-22(17)18)8-4-2-1-3-7(8)11(9)19-21(15)16/h1-4H,(H,15,16)(H,17,18)/p-2.
What are the key properties of (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite?
(2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite has a molecular weight of 336.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dicyano-4-sulfinatooxynaphthalen-1-yl) sulfite is sourced from PubChem (CID 170651379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).