(3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate

C15H11F2NO6S — CID 2575836

IUPAC(3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H11F2NO6S/c16-15(17)25(22,23)13-6-4-11(5-7-13)14(19)24-9-10-2-1-3-12(8-10)18(20)21/h1-8,15H,9H2
InChIKeyGEIXXGPMCVGEKL-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.95
Rot. Bonds6

About (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate

(3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2575836) has the molecular formula C15H11F2NO6S and a molecular weight of 371.32 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID2575836
Molecular FormulaC15H11F2NO6S
Molecular Weight371.32 g/mol
Exact Mass371.03
IUPAC Name(3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H11F2NO6S/c16-15(17)25(22,23)13-6-4-11(5-7-13)14(19)24-9-10-2-1-3-12(8-10)18(20)21/h1-8,15H,9H2
InChIKeyGEIXXGPMCVGEKL-UHFFFAOYSA-N
XLogP2.95
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.95
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

(2-Oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
CID 4573708
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
Methyl 4-[(3-methoxy-3-oxopropyl)thio]-3-nitrobenzoate
CID 722902
Methyl 2-(methylsulfanyl)-5-nitrobenzoate
CID 7164673
Methyl 4-(chlorosulfonyl)-3-nitrobenzoate
CID 11208244
Methyl 2-{[(4-methylphenyl)sulfonyl]methyl}-3-nitrobenzenecarboxylate
CID 1473502
Methyl 4-methanesulfonyl-3-nitrobenzoate
CID 7638374
Benzyl 3-nitro-5-(trifluoromethyl)benzoate
CID 53419211
4-[(4-Methylphenyl)sulfonyl]-2-butyn-1-yl 4-nitrobenzoate
CID 2244013
3-Nitro-4-[(trifluoromethyl)sulfonyl]benzoic acid
CID 20715686

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 2575836) is (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is GEIXXGPMCVGEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO6S/c16-15(17)25(22,23)13-6-4-11(5-7-13)14(19)24-9-10-2-1-3-12(8-10)18(20)21/h1-8,15H,9H2.
What are the key properties of (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate?
(3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 371.32 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2575836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).