[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate

C17H17NO6S — CID 58482065

IUPAC[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)OC(CS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO6S/c1-12-3-9-16(10-4-12)25(22,23)11-17(24-13(2)19)14-5-7-15(8-6-14)18(20)21/h3-10,17H,11H2,1-2H3
InChIKeyFMQSYKXSUKNNAB-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.98
Rot. Bonds6

About [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate

[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate (PubChem CID 58482065) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate
PubChem CID58482065
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate
SMILESCC(=O)OC(CS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17NO6S/c1-12-3-9-16(10-4-12)25(22,23)11-17(24-13(2)19)14-5-7-15(8-6-14)18(20)21/h3-10,17H,11H2,1-2H3
InChIKeyFMQSYKXSUKNNAB-UHFFFAOYSA-N
XLogP2.98
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.98
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 [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate?
The IUPAC name of [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate (CID 58482065) is [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate.
What is the SMILES notation for [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate?
The canonical SMILES for [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate is CC(=O)OC(CS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate?
The InChIKey is FMQSYKXSUKNNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-12-3-9-16(10-4-12)25(22,23)11-17(24-13(2)19)14-5-7-15(8-6-14)18(20)21/h3-10,17H,11H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate?
[2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate has a molecular weight of 363.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)sulfonyl-1-(4-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 58482065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).