2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid

C12H14O5S — CID 79229941

IUPAC2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC1COc2ccccc21
InChIInChI=1S/C12H14O5S/c1-8(12(13)14)18(15,16)7-9-6-17-11-5-3-2-4-10(9)11/h2-5,8-9H,6-7H2,1H3,(H,13,14)
InChIKeyCZOLIQNGSZXRMN-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.05
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid

2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid (PubChem CID 79229941) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
PubChem CID79229941
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC1COc2ccccc21
InChIInChI=1S/C12H14O5S/c1-8(12(13)14)18(15,16)7-9-6-17-11-5-3-2-4-10(9)11/h2-5,8-9H,6-7H2,1H3,(H,13,14)
InChIKeyCZOLIQNGSZXRMN-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 79229408
2-[1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 79218927
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanesulfonamide
CID 110751798
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine
CID 113451579
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonylmethyl)azetidine
CID 81197467
3-[(2-fluorophenyl)sulfonylmethyl]-2,3-dihydro-1-benzofuran
CID 79230016
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid (CID 79229941) is 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CC1COc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid?
The InChIKey is CZOLIQNGSZXRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-8(12(13)14)18(15,16)7-9-6-17-11-5-3-2-4-10(9)11/h2-5,8-9H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid?
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid is sourced from PubChem (CID 79229941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).