(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C17H17NO6S — CID 1309938

IUPAC(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO6S/c1-13-2-8-16(9-3-13)25(22,23)11-10-17(19)24-12-14-4-6-15(7-5-14)18(20)21/h2-9H,10-12H2,1H3
InChIKeyZKZAUNYGRBWOLG-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.81
Rot. Bonds7

About (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 1309938) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID1309938
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17NO6S/c1-13-2-8-16(9-3-13)25(22,23)11-10-17(19)24-12-14-4-6-15(7-5-14)18(20)21/h2-9H,10-12H2,1H3
InChIKeyZKZAUNYGRBWOLG-UHFFFAOYSA-N
XLogP2.81
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.81
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 (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 1309938) is (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ZKZAUNYGRBWOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-13-2-8-16(9-3-13)25(22,23)11-10-17(19)24-12-14-4-6-15(7-5-14)18(20)21/h2-9H,10-12H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 363.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 1309938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).