(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate

C14H9F2NO6S — CID 8881114

IUPAC(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H9F2NO6S/c15-14(16)24(21,22)12-6-4-9(5-7-12)13(18)23-11-3-1-2-10(8-11)17(19)20/h1-8,14H
InChIKeyJWTOQXYOVYYGES-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.81
Rot. Bonds5

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

(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8881114) has the molecular formula C14H9F2NO6S and a molecular weight of 357.29 g/mol. Its IUPAC name is (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
PubChem CID8881114
Molecular FormulaC14H9F2NO6S
Molecular Weight357.29 g/mol
Exact Mass357.01
IUPAC Name(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H9F2NO6S/c15-14(16)24(21,22)12-6-4-9(5-7-12)13(18)23-11-3-1-2-10(8-11)17(19)20/h1-8,14H
InChIKeyJWTOQXYOVYYGES-UHFFFAOYSA-N
XLogP2.81
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.81
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

(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8908852
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate (CID 8881114) is (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate is O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is JWTOQXYOVYYGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO6S/c15-14(16)24(21,22)12-6-4-9(5-7-12)13(18)23-11-3-1-2-10(8-11)17(19)20/h1-8,14H.
What are the key properties of (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate?
(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 357.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8881114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).