3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid

C15H16O5S — CID 107753106

IUPAC3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCC1OCCC1S(=O)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H16O5S/c1-9-13(6-7-19-9)21(18)8-11-10-4-2-3-5-12(10)20-14(11)15(16)17/h2-5,9,13H,6-8H2,1H3,(H,16,17)
InChIKeyFXRZGTBATZYYKC-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.56
Rot. Bonds4

About 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid

3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 107753106) has the molecular formula C15H16O5S and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID107753106
Molecular FormulaC15H16O5S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
SMILESCC1OCCC1S(=O)Cc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C15H16O5S/c1-9-13(6-7-19-9)21(18)8-11-10-4-2-3-5-12(10)20-14(11)15(16)17/h2-5,9,13H,6-8H2,1H3,(H,16,17)
InChIKeyFXRZGTBATZYYKC-UHFFFAOYSA-N
XLogP2.56
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-(oxolan-2-ylmethylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 106495202
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-fluoro-2-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
CID 107753520
3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 43120657
2,2-dimethyl-3-(2-methyloxolan-3-yl)sulfinylpropanoic acid
CID 107753126
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-(oxan-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 62381602
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid (CID 107753106) is 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid is CC1OCCC1S(=O)Cc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is FXRZGTBATZYYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-9-13(6-7-19-9)21(18)8-11-10-4-2-3-5-12(10)20-14(11)15(16)17/h2-5,9,13H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid?
3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 107753106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).