2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene

C8H5F3N2O6S — CID 11909073

IUPAC2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene
SMILESCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[S@@](=O)C(F)(F)F
InChIInChI=1S/C8H5F3N2O6S/c1-19-7-5(13(16)17)2-4(12(14)15)3-6(7)20(18)8(9,10)11/h2-3H,1H3/t20-/m1/s1
InChIKeyQNYCXBXQHOTFMV-HXUWFJFHSA-N
MW314.20 g/mol
LogP2.14
Rot. Bonds4

About 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene

2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene (PubChem CID 11909073) has the molecular formula C8H5F3N2O6S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene.

Molecular Properties

Compound Name2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene
PubChem CID11909073
Molecular FormulaC8H5F3N2O6S
Molecular Weight314.20 g/mol
Exact Mass313.98
IUPAC Name2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene
SMILESCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[S@@](=O)C(F)(F)F
InChIInChI=1S/C8H5F3N2O6S/c1-19-7-5(13(16)17)2-4(12(14)15)3-6(7)20(18)8(9,10)11/h2-3H,1H3/t20-/m1/s1
InChIKeyQNYCXBXQHOTFMV-HXUWFJFHSA-N
XLogP2.14
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-methoxy-1-[(S)-methylsulfinyl]-3-nitrobenzene
CID 124562055
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
2-(difluoromethyl)-3-methoxy-4-nitro-6-(trifluoromethyl)pyridine
CID 118842821
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
azane;(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 173080701
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
2-methyl-1,3,5-trinitrobenzene
CID 87172748
(2S)-3-(2,4,6-trinitrophenoxy)propane-1,2-diol
CID 98526993

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene?
The IUPAC name of 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene (CID 11909073) is 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene.
What is the SMILES notation for 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene?
The canonical SMILES for 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene is COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[S@@](=O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene?
The InChIKey is QNYCXBXQHOTFMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C8H5F3N2O6S/c1-19-7-5(13(16)17)2-4(12(14)15)3-6(7)20(18)8(9,10)11/h2-3H,1H3/t20-/m1/s1.
What are the key properties of 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene?
2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene has a molecular weight of 314.20 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene is sourced from PubChem (CID 11909073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).