methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate

C19H20O4S — CID 11393800

IUPACmethyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate
SMILESCOC(=O)/C=C(\COCc1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O4S/c1-15-8-10-17(11-9-15)24(21)18(12-19(20)22-2)14-23-13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3/b18-12+
InChIKeyJXYOYRFFNTVLLI-LDADJPATSA-N
MW344.43 g/mol
LogP3.38
Rot. Bonds7

About methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate

methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate (PubChem CID 11393800) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate
PubChem CID11393800
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Namemethyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate
SMILESCOC(=O)/C=C(\COCc1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O4S/c1-15-8-10-17(11-9-15)24(21)18(12-19(20)22-2)14-23-13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3/b18-12+
InChIKeyJXYOYRFFNTVLLI-LDADJPATSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.38
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)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate?
The IUPAC name of methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate (CID 11393800) is methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate is COC(=O)/C=C(\COCc1ccccc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate?
The InChIKey is JXYOYRFFNTVLLI-LDADJPATSA-N. The full InChI is InChI=1S/C19H20O4S/c1-15-8-10-17(11-9-15)24(21)18(12-19(20)22-2)14-23-13-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3/b18-12+.
What are the key properties of methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate?
methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate has a molecular weight of 344.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methylphenyl)sulfinyl-4-phenylmethoxybut-2-enoate is sourced from PubChem (CID 11393800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).