3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid

C14H18O5S2 — CID 77065441

IUPAC3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CSCCS(C)(=O)=O)c1
InChIInChI=1S/C14H18O5S2/c1-19-13-5-3-11(4-6-14(15)16)12(9-13)10-20-7-8-21(2,17)18/h3-6,9H,7-8,10H2,1-2H3,(H,15,16)
InChIKeyPUNKCGIDXMHYQU-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.07
Rot. Bonds8

About 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid

3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 77065441) has the molecular formula C14H18O5S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID77065441
Molecular FormulaC14H18O5S2
Molecular Weight330.43 g/mol
Exact Mass330.06
IUPAC Name3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(CSCCS(C)(=O)=O)c1
InChIInChI=1S/C14H18O5S2/c1-19-13-5-3-11(4-6-14(15)16)12(9-13)10-20-7-8-21(2,17)18/h3-6,9H,7-8,10H2,1-2H3,(H,15,16)
InChIKeyPUNKCGIDXMHYQU-UHFFFAOYSA-N
XLogP2.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
CID 70253109
3-[4-methoxy-2-[(2-oxo-1,3-thiazol-3-yl)methyl]phenyl]prop-2-enoic acid
CID 77065452
3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 77065371
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 70284395
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 77065441) is 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(CSCCS(C)(=O)=O)c1.
What is the InChIKey of 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is PUNKCGIDXMHYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S2/c1-19-13-5-3-11(4-6-14(15)16)12(9-13)10-20-7-8-21(2,17)18/h3-6,9H,7-8,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).