[2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C16H12ClNO7S — CID 7638296

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO7S/c1-26(23,24)15-7-6-10(8-13(15)18(21)22)16(20)25-9-14(19)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3
InChIKeyBWHUFGHRXUCEFA-UHFFFAOYSA-N
MW397.79 g/mol
LogP2.69
Rot. Bonds6

About [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 7638296) has the molecular formula C16H12ClNO7S and a molecular weight of 397.79 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID7638296
Molecular FormulaC16H12ClNO7S
Molecular Weight397.79 g/mol
Exact Mass397.00
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO7S/c1-26(23,24)15-7-6-10(8-13(15)18(21)22)16(20)25-9-14(19)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3
InChIKeyBWHUFGHRXUCEFA-UHFFFAOYSA-N
XLogP2.69
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 7638296) is [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is BWHUFGHRXUCEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO7S/c1-26(23,24)15-7-6-10(8-13(15)18(21)22)16(20)25-9-14(19)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 397.79 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 7638296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).