(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid

C9H11NO6S — CID 177226726

IUPAC(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid
SMILESCOc1ccc(COCS(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO6S/c1-15-8-3-2-7(5-16-6-17(13)14)9(4-8)10(11)12/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyCIQVBUGTDHXSGF-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.30
Rot. Bonds6

About (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid

(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid (PubChem CID 177226726) has the molecular formula C9H11NO6S and a molecular weight of 261.25 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid
PubChem CID177226726
Molecular FormulaC9H11NO6S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid
SMILESCOc1ccc(COCS(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO6S/c1-15-8-3-2-7(5-16-6-17(13)14)9(4-8)10(11)12/h2-4H,5-6H2,1H3,(H,13,14)
InChIKeyCIQVBUGTDHXSGF-UHFFFAOYSA-N
XLogP1.30
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
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

4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
CID 10758094
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
ethane;5-methoxy-2-nitrophenol
CID 143133372
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
4-methoxy-2-nitro-1-(sulfonylamino)benzene
CID 174785505
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid?
The IUPAC name of (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid (CID 177226726) is (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid.
What is the SMILES notation for (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid?
The canonical SMILES for (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid is COc1ccc(COCS(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid?
The InChIKey is CIQVBUGTDHXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S/c1-15-8-3-2-7(5-16-6-17(13)14)9(4-8)10(11)12/h2-4H,5-6H2,1H3,(H,13,14).
What are the key properties of (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid?
(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid has a molecular weight of 261.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid is sourced from PubChem (CID 177226726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).