(5-nitronaphthalen-2-yl) sulfite

C10H6NO5S- — CID 174884263

IUPAC(5-nitronaphthalen-2-yl) sulfite
SMILESO=[N+]([O-])c1cccc2cc(OS(=O)[O-])ccc12
InChIInChI=1S/C10H7NO5S/c12-11(13)10-3-1-2-7-6-8(16-17(14)15)4-5-9(7)10/h1-6H,(H,14,15)/p-1
InChIKeyCYXMBSFLHZRFOE-UHFFFAOYSA-M
MW252.23 g/mol
LogP1.92
Rot. Bonds3

About (5-nitronaphthalen-2-yl) sulfite

(5-nitronaphthalen-2-yl) sulfite (PubChem CID 174884263) has the molecular formula C10H6NO5S- and a molecular weight of 252.23 g/mol. Its IUPAC name is (5-nitronaphthalen-2-yl) sulfite.

Molecular Properties

Compound Name(5-nitronaphthalen-2-yl) sulfite
PubChem CID174884263
Molecular FormulaC10H6NO5S-
Molecular Weight252.23 g/mol
Exact Mass252.00
IUPAC Name(5-nitronaphthalen-2-yl) sulfite
SMILESO=[N+]([O-])c1cccc2cc(OS(=O)[O-])ccc12
InChIInChI=1S/C10H7NO5S/c12-11(13)10-3-1-2-7-6-8(16-17(14)15)4-5-9(7)10/h1-6H,(H,14,15)/p-1
InChIKeyCYXMBSFLHZRFOE-UHFFFAOYSA-M
XLogP1.92
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(8-nitronaphthalen-2-yl) sulfite
CID 174883830
naphthalen-2-yl sulfite;nickel
CID 175470148
1-nitronaphthalene;hydrate
CID 174470741
N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
formonitrile;1-nitronaphthalene
CID 174387830
benzene-1,4-diamine;1-nitrotetracene
CID 157077126
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
2,2-dimethyl-1-(5-nitronaphthalen-2-yl)propan-1-one
CID 10978106
3-(iodomethoxy)-1-nitronaphthalene
CID 89486943
naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
5-nitro-2H-isoquinolin-3-one
CID 22337603

Frequently Asked Questions

What is the IUPAC name of (5-nitronaphthalen-2-yl) sulfite?
The IUPAC name of (5-nitronaphthalen-2-yl) sulfite (CID 174884263) is (5-nitronaphthalen-2-yl) sulfite.
What is the SMILES notation for (5-nitronaphthalen-2-yl) sulfite?
The canonical SMILES for (5-nitronaphthalen-2-yl) sulfite is O=[N+]([O-])c1cccc2cc(OS(=O)[O-])ccc12.
What is the InChIKey of (5-nitronaphthalen-2-yl) sulfite?
The InChIKey is CYXMBSFLHZRFOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7NO5S/c12-11(13)10-3-1-2-7-6-8(16-17(14)15)4-5-9(7)10/h1-6H,(H,14,15)/p-1.
What are the key properties of (5-nitronaphthalen-2-yl) sulfite?
(5-nitronaphthalen-2-yl) sulfite has a molecular weight of 252.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitronaphthalen-2-yl) sulfite is sourced from PubChem (CID 174884263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).