ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate

C21H24O6S2 — CID 6447936

IUPACethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(CSc2ccccc2)c(O)c(OCC)c1)S(C)(=O)=O
InChIInChI=1S/C21H24O6S2/c1-4-26-18-12-15(13-19(29(3,24)25)21(23)27-5-2)11-16(20(18)22)14-28-17-9-7-6-8-10-17/h6-13,22H,4-5,14H2,1-3H3/b19-13-
InChIKeyBJTSJYORCVRPET-UYRXBGFRSA-N
MW436.55 g/mol
LogP4.03
Rot. Bonds9

About ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate

ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate (PubChem CID 6447936) has the molecular formula C21H24O6S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate
PubChem CID6447936
Molecular FormulaC21H24O6S2
Molecular Weight436.55 g/mol
Exact Mass436.10
IUPAC Nameethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate
SMILESCCOC(=O)/C(=C/c1cc(CSc2ccccc2)c(O)c(OCC)c1)S(C)(=O)=O
InChIInChI=1S/C21H24O6S2/c1-4-26-18-12-15(13-19(29(3,24)25)21(23)27-5-2)11-16(20(18)22)14-28-17-9-7-6-8-10-17/h6-13,22H,4-5,14H2,1-3H3/b19-13-
InChIKeyBJTSJYORCVRPET-UYRXBGFRSA-N
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate (CID 6447936) is ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate is CCOC(=O)/C(=C/c1cc(CSc2ccccc2)c(O)c(OCC)c1)S(C)(=O)=O.
What is the InChIKey of ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate?
The InChIKey is BJTSJYORCVRPET-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H24O6S2/c1-4-26-18-12-15(13-19(29(3,24)25)21(23)27-5-2)11-16(20(18)22)14-28-17-9-7-6-8-10-17/h6-13,22H,4-5,14H2,1-3H3/b19-13-.
What are the key properties of ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate?
ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate has a molecular weight of 436.55 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]-2-methylsulfonylprop-2-enoate is sourced from PubChem (CID 6447936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).