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

C20H14FNO6S — CID 1262471

IUPAC(2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14FNO6S/c21-18-7-3-1-5-14(18)13-28-20(23)17-6-2-4-8-19(17)29(26,27)16-11-9-15(10-12-16)22(24)25/h1-12H,13H2
InChIKeyGVGQQYMKBSYKCY-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.92
Rot. Bonds6

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

(2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate (PubChem CID 1262471) has the molecular formula C20H14FNO6S and a molecular weight of 415.40 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
PubChem CID1262471
Molecular FormulaC20H14FNO6S
Molecular Weight415.40 g/mol
Exact Mass415.05
IUPAC Name(2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1ccccc1F)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14FNO6S/c21-18-7-3-1-5-14(18)13-28-20(23)17-6-2-4-8-19(17)29(26,27)16-11-9-15(10-12-16)22(24)25/h1-12H,13H2
InChIKeyGVGQQYMKBSYKCY-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 (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate (CID 1262471) is (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate is O=C(OCc1ccccc1F)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The InChIKey is GVGQQYMKBSYKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO6S/c21-18-7-3-1-5-14(18)13-28-20(23)17-6-2-4-8-19(17)29(26,27)16-11-9-15(10-12-16)22(24)25/h1-12H,13H2.
What are the key properties of (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
(2-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 (2-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 1262471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).