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

C20H14FNO6S — CID 1263243

IUPAC(3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1cccc(F)c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14FNO6S/c21-15-7-5-6-14(12-15)13-28-20(23)16-8-1-3-10-18(16)29(26,27)19-11-4-2-9-17(19)22(24)25/h1-12H,13H2
InChIKeyNKCIUTAMOCTKNA-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.92
Rot. Bonds6

About (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate

(3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate (PubChem CID 1263243) has the molecular formula C20H14FNO6S and a molecular weight of 415.40 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate
PubChem CID1263243
Molecular FormulaC20H14FNO6S
Molecular Weight415.40 g/mol
Exact Mass415.05
IUPAC Name(3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1cccc(F)c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H14FNO6S/c21-15-7-5-6-14(12-15)13-28-20(23)16-8-1-3-10-18(16)29(26,27)19-11-4-2-9-17(19)22(24)25/h1-12H,13H2
InChIKeyNKCIUTAMOCTKNA-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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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate?
The IUPAC name of (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate (CID 1263243) is (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate is O=C(OCc1cccc(F)c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate?
The InChIKey is NKCIUTAMOCTKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO6S/c21-15-7-5-6-14(12-15)13-28-20(23)16-8-1-3-10-18(16)29(26,27)19-11-4-2-9-17(19)22(24)25/h1-12H,13H2.
What are the key properties of (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate?
(3-fluorophenyl)methyl 2-(2-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 (3-fluorophenyl)methyl 2-(2-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 1263243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).