[6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite

C18H15NO4S — CID 174234200

IUPAC[6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite
SMILESCc1ccc(Nc2ccc3cc(C=O)ccc3c2OS(=O)O)cc1
InChIInChI=1S/C18H15NO4S/c1-12-2-6-15(7-3-12)19-17-9-5-14-10-13(11-20)4-8-16(14)18(17)23-24(21)22/h2-11,19H,1H3,(H,21,22)
InChIKeyQWCBTXYEBQFDPB-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.22
Rot. Bonds5

About [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite

[6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite (PubChem CID 174234200) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite.

Molecular Properties

Compound Name[6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite
PubChem CID174234200
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name[6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite
SMILESCc1ccc(Nc2ccc3cc(C=O)ccc3c2OS(=O)O)cc1
InChIInChI=1S/C18H15NO4S/c1-12-2-6-15(7-3-12)19-17-9-5-14-10-13(11-20)4-8-16(14)18(17)23-24(21)22/h2-11,19H,1H3,(H,21,22)
InChIKeyQWCBTXYEBQFDPB-UHFFFAOYSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite?
The IUPAC name of [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite (CID 174234200) is [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite.
What is the SMILES notation for [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite?
The canonical SMILES for [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite is Cc1ccc(Nc2ccc3cc(C=O)ccc3c2OS(=O)O)cc1.
What is the InChIKey of [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite?
The InChIKey is QWCBTXYEBQFDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-12-2-6-15(7-3-12)19-17-9-5-14-10-13(11-20)4-8-16(14)18(17)23-24(21)22/h2-11,19H,1H3,(H,21,22).
What are the key properties of [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite?
[6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite has a molecular weight of 341.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-formyl-2-(4-methylanilino)naphthalen-1-yl] hydrogen sulfite is sourced from PubChem (CID 174234200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).