methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate

C13H12O3S — CID 66742298

IUPACmethyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CO)s2)cc1
InChIInChI=1S/C13H12O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-7,14H,8H2,1H3
InChIKeyZAVYIVKKHDZORS-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate

methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate (PubChem CID 66742298) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate
PubChem CID66742298
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Namemethyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CO)s2)cc1
InChIInChI=1S/C13H12O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-7,14H,8H2,1H3
InChIKeyZAVYIVKKHDZORS-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-trimethylsilylthiophen-2-yl)benzoate
CID 46180144
methyl 4-(5-chlorosulfonylthiophen-2-yl)benzoate
CID 22998471
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(3-methyl-1,2-thiazol-5-yl)benzoate
CID 75175939
methyl 6-[5-(4-methoxyphenyl)thiophen-2-yl]naphthalene-2-carboxylate
CID 69360767
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
methyl 4-[2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethylcarbamoyl]benzoate
CID 155801169
hexane;methyl 4-methylbenzoate
CID 143689226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate (CID 66742298) is methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(CO)s2)cc1.
What is the InChIKey of methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate?
The InChIKey is ZAVYIVKKHDZORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-7,14H,8H2,1H3.
What are the key properties of methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate?
methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate has a molecular weight of 248.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(hydroxymethyl)thiophen-2-yl]benzoate is sourced from PubChem (CID 66742298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).