3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid

C15H16O5S — CID 106495202

IUPAC3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CS(=O)CC1CCCO1
InChIInChI=1S/C15H16O5S/c16-15(17)14-12(11-5-1-2-6-13(11)20-14)9-21(18)8-10-4-3-7-19-10/h1-2,5-6,10H,3-4,7-9H2,(H,16,17)
InChIKeyIYDQYJVUOSWSJW-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.56
Rot. Bonds5

About 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid

3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 106495202) has the molecular formula C15H16O5S and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID106495202
Molecular FormulaC15H16O5S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CS(=O)CC1CCCO1
InChIInChI=1S/C15H16O5S/c16-15(17)14-12(11-5-1-2-6-13(11)20-14)9-21(18)8-10-4-3-7-19-10/h1-2,5-6,10H,3-4,7-9H2,(H,16,17)
InChIKeyIYDQYJVUOSWSJW-UHFFFAOYSA-N
XLogP2.56
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
CID 107753106
2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
5-(oxolan-2-ylmethylsulfinylmethyl)furan-2-carbaldehyde
CID 106497234
3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 43120657
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-(piperidin-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 83211376

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid (CID 106495202) is 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CS(=O)CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is IYDQYJVUOSWSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c16-15(17)14-12(11-5-1-2-6-13(11)20-14)9-21(18)8-10-4-3-7-19-10/h1-2,5-6,10H,3-4,7-9H2,(H,16,17).
What are the key properties of 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid?
3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106495202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).