[(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C16H14ClNO6S — CID 7273640

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO6S/c1-10(12-5-3-4-6-13(12)17)24-16(19)11-7-8-15(25(2,22)23)14(9-11)18(20)21/h3-10H,1-2H3/t10-/m0/s1
InChIKeyYFHQVGSTLNCWIR-JTQLQIEISA-N
MW383.81 g/mol
LogP3.57
Rot. Bonds5

About [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 7273640) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID7273640
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C16H14ClNO6S/c1-10(12-5-3-4-6-13(12)17)24-16(19)11-7-8-15(25(2,22)23)14(9-11)18(20)21/h3-10H,1-2H3/t10-/m0/s1
InChIKeyYFHQVGSTLNCWIR-JTQLQIEISA-N
XLogP3.57
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.57
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-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 7273640) is [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is YFHQVGSTLNCWIR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-10(12-5-3-4-6-13(12)17)24-16(19)11-7-8-15(25(2,22)23)14(9-11)18(20)21/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 383.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 7273640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).