methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate

C18H18O3S — CID 102530077

IUPACmethyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O3S/c1-14-7-10-17(11-8-14)22(20)13-16-6-4-3-5-15(16)9-12-18(19)21-2/h3-12H,13H2,1-2H3/b12-9+
InChIKeyATKOQWUJBKJTJV-FMIVXFBMSA-N
MW314.41 g/mol
LogP3.49
Rot. Bonds5

About methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate (PubChem CID 102530077) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate
PubChem CID102530077
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Namemethyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18O3S/c1-14-7-10-17(11-8-14)22(20)13-16-6-4-3-5-15(16)9-12-18(19)21-2/h3-12H,13H2,1-2H3/b12-9+
InChIKeyATKOQWUJBKJTJV-FMIVXFBMSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate (CID 102530077) is methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1CS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate?
The InChIKey is ATKOQWUJBKJTJV-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H18O3S/c1-14-7-10-17(11-8-14)22(20)13-16-6-4-3-5-15(16)9-12-18(19)21-2/h3-12H,13H2,1-2H3/b12-9+.
What are the key properties of methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate has a molecular weight of 314.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(4-methylphenyl)sulfinylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 102530077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).