[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C16H14FNO6S — CID 7273504

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c1-10(11-3-6-13(17)7-4-11)24-16(19)12-5-8-15(25(2,22)23)14(9-12)18(20)21/h3-10H,1-2H3/t10-/m0/s1
InChIKeyHCDRSDJOVJTAEL-JTQLQIEISA-N
MW367.35 g/mol
LogP3.06
Rot. Bonds5

About [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 7273504) has the molecular formula C16H14FNO6S and a molecular weight of 367.35 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID7273504
Molecular FormulaC16H14FNO6S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c1-10(11-3-6-13(17)7-4-11)24-16(19)12-5-8-15(25(2,22)23)14(9-12)18(20)21/h3-10H,1-2H3/t10-/m0/s1
InChIKeyHCDRSDJOVJTAEL-JTQLQIEISA-N
XLogP3.06
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.06
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 [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 7273504) is [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is HCDRSDJOVJTAEL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14FNO6S/c1-10(11-3-6-13(17)7-4-11)24-16(19)12-5-8-15(25(2,22)23)14(9-12)18(20)21/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 367.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 7273504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).