2-methoxy-4-nitrobenzenesulfinate

C7H6NO5S- — CID 67331652

IUPAC2-methoxy-4-nitrobenzenesulfinate
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)[O-]
InChIInChI=1S/C7H7NO5S/c1-13-6-4-5(8(9)10)2-3-7(6)14(11)12/h2-4H,1H3,(H,11,12)/p-1
InChIKeyMUDNZVBRPJSRBI-UHFFFAOYSA-M
MW216.19 g/mol
LogP0.84
Rot. Bonds3

About 2-methoxy-4-nitrobenzenesulfinate

2-methoxy-4-nitrobenzenesulfinate (PubChem CID 67331652) has the molecular formula C7H6NO5S- and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-methoxy-4-nitrobenzenesulfinate.

Molecular Properties

Compound Name2-methoxy-4-nitrobenzenesulfinate
PubChem CID67331652
Molecular FormulaC7H6NO5S-
Molecular Weight216.19 g/mol
Exact Mass216.00
IUPAC Name2-methoxy-4-nitrobenzenesulfinate
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)[O-]
InChIInChI=1S/C7H7NO5S/c1-13-6-4-5(8(9)10)2-3-7(6)14(11)12/h2-4H,1H3,(H,11,12)/p-1
InChIKeyMUDNZVBRPJSRBI-UHFFFAOYSA-M
XLogP0.84
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.84
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

2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
CID 125486779
2-methoxy-4-nitrobenzenethiol
CID 22148741
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
2-methoxy-4-nitrobenzoate
CID 6995516
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitrobenzenesulfinate?
The IUPAC name of 2-methoxy-4-nitrobenzenesulfinate (CID 67331652) is 2-methoxy-4-nitrobenzenesulfinate.
What is the SMILES notation for 2-methoxy-4-nitrobenzenesulfinate?
The canonical SMILES for 2-methoxy-4-nitrobenzenesulfinate is COc1cc([N+](=O)[O-])ccc1S(=O)[O-].
What is the InChIKey of 2-methoxy-4-nitrobenzenesulfinate?
The InChIKey is MUDNZVBRPJSRBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO5S/c1-13-6-4-5(8(9)10)2-3-7(6)14(11)12/h2-4H,1H3,(H,11,12)/p-1.
What are the key properties of 2-methoxy-4-nitrobenzenesulfinate?
2-methoxy-4-nitrobenzenesulfinate has a molecular weight of 216.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitrobenzenesulfinate is sourced from PubChem (CID 67331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).