(2-nitrophenyl)methyl sulfite

C7H6NO5S- — CID 89385987

IUPAC(2-nitrophenyl)methyl sulfite
SMILESO=[N+]([O-])c1ccccc1COS(=O)[O-]
InChIInChI=1S/C7H7NO5S/c9-8(10)7-4-2-1-3-6(7)5-13-14(11)12/h1-4H,5H2,(H,11,12)/p-1
InChIKeyLPDWHLMRNJVGPF-UHFFFAOYSA-M
MW216.19 g/mol
LogP0.91
Rot. Bonds4

About (2-nitrophenyl)methyl sulfite

(2-nitrophenyl)methyl sulfite (PubChem CID 89385987) has the molecular formula C7H6NO5S- and a molecular weight of 216.19 g/mol. Its IUPAC name is (2-nitrophenyl)methyl sulfite.

Molecular Properties

Compound Name(2-nitrophenyl)methyl sulfite
PubChem CID89385987
Molecular FormulaC7H6NO5S-
Molecular Weight216.19 g/mol
Exact Mass216.00
IUPAC Name(2-nitrophenyl)methyl sulfite
SMILESO=[N+]([O-])c1ccccc1COS(=O)[O-]
InChIInChI=1S/C7H7NO5S/c9-8(10)7-4-2-1-3-6(7)5-13-14(11)12/h1-4H,5H2,(H,11,12)/p-1
InChIKeyLPDWHLMRNJVGPF-UHFFFAOYSA-M
XLogP0.91
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.91
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'}

Analyze (2-nitrophenyl)methyl sulfite with MolForge

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

Launch Full Analysis

Related Compounds

(2-nitrophenyl)methoxymethanamine
CID 175012109
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
bis[(2-nitrophenyl)methoxy]-diphenylsilane
CID 22342274
(2-nitrophenyl)methanol
CID 11923
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
CID 70518254
CID 70518254

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl sulfite?
The IUPAC name of (2-nitrophenyl)methyl sulfite (CID 89385987) is (2-nitrophenyl)methyl sulfite.
What is the SMILES notation for (2-nitrophenyl)methyl sulfite?
The canonical SMILES for (2-nitrophenyl)methyl sulfite is O=[N+]([O-])c1ccccc1COS(=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl sulfite?
The InChIKey is LPDWHLMRNJVGPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO5S/c9-8(10)7-4-2-1-3-6(7)5-13-14(11)12/h1-4H,5H2,(H,11,12)/p-1.
What are the key properties of (2-nitrophenyl)methyl sulfite?
(2-nitrophenyl)methyl sulfite has a molecular weight of 216.19 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl sulfite is sourced from PubChem (CID 89385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).