methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate

C15H12FNO6S — CID 4077222

IUPACmethyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO6S/c1-23-15(18)10-6-7-14(13(8-10)17(19)20)24(21,22)9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyDUWSZSLPSDMZJJ-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate

methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate (PubChem CID 4077222) has the molecular formula C15H12FNO6S and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
PubChem CID4077222
Molecular FormulaC15H12FNO6S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Namemethyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO6S/c1-23-15(18)10-6-7-14(13(8-10)17(19)20)24(21,22)9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3
InChIKeyDUWSZSLPSDMZJJ-UHFFFAOYSA-N
XLogP2.49
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.49
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 methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate (CID 4077222) is methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate is COC(=O)c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
The InChIKey is DUWSZSLPSDMZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO6S/c1-23-15(18)10-6-7-14(13(8-10)17(19)20)24(21,22)9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3.
What are the key properties of methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate?
methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)methylsulfonyl]-3-nitrobenzoate is sourced from PubChem (CID 4077222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).