methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate

C17H16O3S — CID 134960714

IUPACmethyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1[S@](=O)Cc1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(18)12-11-15-9-5-6-10-16(15)21(19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+/t21-/m1/s1
InChIKeyCWFHTKWYJXCLJW-RJRNSMGGSA-N
MW300.38 g/mol
LogP3.18
Rot. Bonds5

About methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate (PubChem CID 134960714) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate
PubChem CID134960714
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1[S@](=O)Cc1ccccc1
InChIInChI=1S/C17H16O3S/c1-20-17(18)12-11-15-9-5-6-10-16(15)21(19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+/t21-/m1/s1
InChIKeyCWFHTKWYJXCLJW-RJRNSMGGSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.18
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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Related Compounds

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methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
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methyl 3-(2-carbamothioylphenyl)prop-2-enoate
CID 169478978
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CID 14143898

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate (CID 134960714) is methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1[S@](=O)Cc1ccccc1.
What is the InChIKey of methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate?
The InChIKey is CWFHTKWYJXCLJW-RJRNSMGGSA-N. The full InChI is InChI=1S/C17H16O3S/c1-20-17(18)12-11-15-9-5-6-10-16(15)21(19)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3/b12-11+/t21-/m1/s1.
What are the key properties of methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(R)-benzylsulfinyl]phenyl]prop-2-enoate has a molecular weight of 300.38 g/mol, XLogP of 3.18, 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-[(R)-benzylsulfinyl]phenyl]prop-2-enoate is sourced from PubChem (CID 134960714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).