2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid

C13H11NO5S — CID 101264941

IUPAC2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
SMILESCc1cccc(Oc2ccccc2[N+](=O)[O-])c1S(=O)O
InChIInChI=1S/C13H11NO5S/c1-9-5-4-8-12(13(9)20(17)18)19-11-7-3-2-6-10(11)14(15)16/h2-8H,1H3,(H,17,18)
InChIKeyTVWUYTRRPVWGBU-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid

2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid (PubChem CID 101264941) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid.

Molecular Properties

Compound Name2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
PubChem CID101264941
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
SMILESCc1cccc(Oc2ccccc2[N+](=O)[O-])c1S(=O)O
InChIInChI=1S/C13H11NO5S/c1-9-5-4-8-12(13(9)20(17)18)19-11-7-3-2-6-10(11)14(15)16/h2-8H,1H3,(H,17,18)
InChIKeyTVWUYTRRPVWGBU-UHFFFAOYSA-N
XLogP3.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
4-methyl-3-(2-nitrophenoxy)-1H-indole-2-carboxylic acid
CID 70607302
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
1-[2-fluoro-6-(2-nitrophenoxy)phenyl]ethanol
CID 61031657
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid?
The IUPAC name of 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid (CID 101264941) is 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid.
What is the SMILES notation for 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid?
The canonical SMILES for 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid is Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1S(=O)O.
What is the InChIKey of 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid?
The InChIKey is TVWUYTRRPVWGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-9-5-4-8-12(13(9)20(17)18)19-11-7-3-2-6-10(11)14(15)16/h2-8H,1H3,(H,17,18).
What are the key properties of 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid?
2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid has a molecular weight of 293.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid is sourced from PubChem (CID 101264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).