(4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate

C20H14FNO6S — CID 1293764

IUPAC(4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14FNO6S/c21-15-7-5-14(6-8-15)13-28-20(23)18-3-1-2-4-19(18)29(26,27)17-11-9-16(10-12-17)22(24)25/h1-12H,13H2
InChIKeyFCILIHNZVONXJE-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.92
Rot. Bonds6

About (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate

(4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate (PubChem CID 1293764) has the molecular formula C20H14FNO6S and a molecular weight of 415.40 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
PubChem CID1293764
Molecular FormulaC20H14FNO6S
Molecular Weight415.40 g/mol
Exact Mass415.05
IUPAC Name(4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14FNO6S/c21-15-7-5-14(6-8-15)13-28-20(23)18-3-1-2-4-19(18)29(26,27)17-11-9-16(10-12-17)22(24)25/h1-12H,13H2
InChIKeyFCILIHNZVONXJE-UHFFFAOYSA-N
XLogP3.92
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.92
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

Ethyl 2-(4-nitrophenyl)-1,1,4-trioxothiochromene-6-carboxylate
CID 44347600
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
4-[(4-Methylphenyl)sulfonyl]-2-butyn-1-yl 4-nitrobenzoate
CID 2244013
2-(4-nitrophenyl)-4H-3,1-benzoxathiin-4-one
CID 348050
3-((4-(Hydroxy(oxido)amino)phenyl)sulfonyl)benzoic acid
CID 343810
2-((4-Methylphenyl)thio)-5-nitrobenzyl 3-phenylacrylate
CID 1715686
Methyl 2-((2-methyl-5-nitrophenyl)sulfanyl)benzoate
CID 95559493
2-[(4-Nitrophenyl)sulfonyl]benzoic acid
CID 757521
Methyl 4-[(4-nitrophenyl)sulfanylmethyl]benzoate
CID 1542456
5,5-Dimethyl-2-[(4-nitrophenyl)sulfanyl]-3-oxocyclohex-1-en-1-yl 4-fluorobenzoate
CID 1241286
(3-Nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2575836
Methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
CID 4077222

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The IUPAC name of (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate (CID 1293764) is (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate is O=C(OCc1ccc(F)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The InChIKey is FCILIHNZVONXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO6S/c21-15-7-5-14(6-8-15)13-28-20(23)18-3-1-2-4-19(18)29(26,27)17-11-9-16(10-12-17)22(24)25/h1-12H,13H2.
What are the key properties of (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
(4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate has a molecular weight of 415.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 1293764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).