(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate

C15H11F2NO5S — CID 55504052

IUPAC(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(SC(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F2NO5S/c1-22-10-4-7-13(12(8-10)18(20)21)23-14(19)9-2-5-11(6-3-9)24-15(16)17/h2-8,15H,1H3
InChIKeyCHIJCIQDHFMMPU-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.14
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate

(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate (PubChem CID 55504052) has the molecular formula C15H11F2NO5S and a molecular weight of 355.32 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
PubChem CID55504052
Molecular FormulaC15H11F2NO5S
Molecular Weight355.32 g/mol
Exact Mass355.03
IUPAC Name(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(SC(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F2NO5S/c1-22-10-4-7-13(12(8-10)18(20)21)23-14(19)9-2-5-11(6-3-9)24-15(16)17/h2-8,15H,1H3
InChIKeyCHIJCIQDHFMMPU-UHFFFAOYSA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.14
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519407
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate (CID 55504052) is (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate is COc1ccc(OC(=O)c2ccc(SC(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is CHIJCIQDHFMMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO5S/c1-22-10-4-7-13(12(8-10)18(20)21)23-14(19)9-2-5-11(6-3-9)24-15(16)17/h2-8,15H,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate?
(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 355.32 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 55504052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).