[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

C17H14FNO5S — CID 7678500

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14FNO5S/c1-10(16(20)11-3-6-13(18)7-4-11)24-17(21)12-5-8-15(25-2)14(9-12)19(22)23/h3-10H,1-2H3/t10-/m0/s1
InChIKeyPWOUQIBZDUYRHW-JTQLQIEISA-N
MW363.37 g/mol
LogP3.88
Rot. Bonds6

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678500) has the molecular formula C17H14FNO5S and a molecular weight of 363.37 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678500
Molecular FormulaC17H14FNO5S
Molecular Weight363.37 g/mol
Exact Mass363.06
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14FNO5S/c1-10(16(20)11-3-6-13(18)7-4-11)24-17(21)12-5-8-15(25-2)14(9-12)19(22)23/h3-10H,1-2H3/t10-/m0/s1
InChIKeyPWOUQIBZDUYRHW-JTQLQIEISA-N
XLogP3.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.88
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

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678426
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
2-bromo-1-(4-methylsulfanyl-3-nitrophenyl)propan-1-one
CID 134618949
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678500) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is PWOUQIBZDUYRHW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14FNO5S/c1-10(16(20)11-3-6-13(18)7-4-11)24-17(21)12-5-8-15(25-2)14(9-12)19(22)23/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 363.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).