methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate

C16H14O4S — CID 11347182

IUPACmethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12+
InChIKeyQURLYMRVLNEYGZ-NTCAYCPXSA-N
MW302.35 g/mol
LogP2.67
Rot. Bonds4

About methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate

methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (PubChem CID 11347182) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
PubChem CID11347182
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12+
InChIKeyQURLYMRVLNEYGZ-NTCAYCPXSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (CID 11347182) is methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is COC(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The InChIKey is QURLYMRVLNEYGZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H14O4S/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate has a molecular weight of 302.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 11347182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).