[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C17H14FNO7S — CID 7638365

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO7S/c1-10(16(20)11-3-6-13(18)7-4-11)26-17(21)12-5-8-15(27(2,24)25)14(9-12)19(22)23/h3-10H,1-2H3/t10-/m1/s1
InChIKeyJQYAGRDAINZPCN-SNVBAGLBSA-N
MW395.36 g/mol
LogP2.57
Rot. Bonds6

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 7638365) has the molecular formula C17H14FNO7S and a molecular weight of 395.36 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID7638365
Molecular FormulaC17H14FNO7S
Molecular Weight395.36 g/mol
Exact Mass395.05
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14FNO7S/c1-10(16(20)11-3-6-13(18)7-4-11)26-17(21)12-5-8-15(27(2,24)25)14(9-12)19(22)23/h3-10H,1-2H3/t10-/m1/s1
InChIKeyJQYAGRDAINZPCN-SNVBAGLBSA-N
XLogP2.57
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475962
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475964
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 7638365) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is JQYAGRDAINZPCN-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14FNO7S/c1-10(16(20)11-3-6-13(18)7-4-11)26-17(21)12-5-8-15(27(2,24)25)14(9-12)19(22)23/h3-10H,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 395.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 7638365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).