(4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate

C16H13NO6S — CID 57282889

IUPAC(4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)OC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO6S/c1-12-2-9-15(10-3-12)24(21,22)23-16(18)11-6-13-4-7-14(8-5-13)17(19)20/h2-11H,1H3
InChIKeyUFFOQGVHCWCYPS-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.85
Rot. Bonds5

About (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate

(4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 57282889) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate
PubChem CID57282889
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name(4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate
SMILESCc1ccc(S(=O)(=O)OC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13NO6S/c1-12-2-9-15(10-3-12)24(21,22)23-16(18)11-6-13-4-7-14(8-5-13)17(19)20/h2-11H,1H3
InChIKeyUFFOQGVHCWCYPS-UHFFFAOYSA-N
XLogP2.85
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate (CID 57282889) is (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate is Cc1ccc(S(=O)(=O)OC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is UFFOQGVHCWCYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-12-2-9-15(10-3-12)24(21,22)23-16(18)11-6-13-4-7-14(8-5-13)17(19)20/h2-11H,1H3.
What are the key properties of (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate?
(4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 347.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 57282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).