6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine

C14H11F3N2O6S — CID 142411378

IUPAC6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H11F3N2O6S/c1-24-12-7-6-11(19(20)21)13(18-12)26(22,23)8-9-2-4-10(5-3-9)25-14(15,16)17/h2-7H,8H2,1H3
InChIKeyPFWUAHGELKIBFP-UHFFFAOYSA-N
MW392.31 g/mol
LogP2.87
Rot. Bonds6

About 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine

6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine (PubChem CID 142411378) has the molecular formula C14H11F3N2O6S and a molecular weight of 392.31 g/mol. Its IUPAC name is 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine.

Molecular Properties

Compound Name6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine
PubChem CID142411378
Molecular FormulaC14H11F3N2O6S
Molecular Weight392.31 g/mol
Exact Mass392.03
IUPAC Name6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine
SMILESCOc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C14H11F3N2O6S/c1-24-12-7-6-11(19(20)21)13(18-12)26(22,23)8-9-2-4-10(5-3-9)25-14(15,16)17/h2-7H,8H2,1H3
InChIKeyPFWUAHGELKIBFP-UHFFFAOYSA-N
XLogP2.87
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine?
The IUPAC name of 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine (CID 142411378) is 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine.
What is the SMILES notation for 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine?
The canonical SMILES for 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine is COc1ccc([N+](=O)[O-])c(S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine?
The InChIKey is PFWUAHGELKIBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O6S/c1-24-12-7-6-11(19(20)21)13(18-12)26(22,23)8-9-2-4-10(5-3-9)25-14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine?
6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine has a molecular weight of 392.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]pyridine is sourced from PubChem (CID 142411378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).