2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid

C18H16O7S — CID 21268719

IUPAC2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2c(O)c(CC(=O)O)cc3c2OCC3)cc1
InChIInChI=1S/C18H16O7S/c1-26(23,24)13-4-2-10(3-5-13)16(21)15-17(22)12(9-14(19)20)8-11-6-7-25-18(11)15/h2-5,8,22H,6-7,9H2,1H3,(H,19,20)
InChIKeyYDOKDLQAYHWUJH-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.59
Rot. Bonds5

About 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid

2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid (PubChem CID 21268719) has the molecular formula C18H16O7S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
PubChem CID21268719
Molecular FormulaC18H16O7S
Molecular Weight376.39 g/mol
Exact Mass376.06
IUPAC Name2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(C(=O)c2c(O)c(CC(=O)O)cc3c2OCC3)cc1
InChIInChI=1S/C18H16O7S/c1-26(23,24)13-4-2-10(3-5-13)16(21)15-17(22)12(9-14(19)20)8-11-6-7-25-18(11)15/h2-5,8,22H,6-7,9H2,1H3,(H,19,20)
InChIKeyYDOKDLQAYHWUJH-UHFFFAOYSA-N
XLogP1.59
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268622
(6-hydroxy-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfonylphenyl)methanone
CID 57086090
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
2-[6-hydroxy-7-(2,4,6-trichlorobenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268667
2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 21268616
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
CID 43338476
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 51311006
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
[4-hydroxy-3,5-di(propan-2-yl)phenyl]-(4-methylsulfonylphenyl)methanone
CID 11848011
2-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117297220

Frequently Asked Questions

What is the IUPAC name of 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The IUPAC name of 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid (CID 21268719) is 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid.
What is the SMILES notation for 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The canonical SMILES for 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid is CS(=O)(=O)c1ccc(C(=O)c2c(O)c(CC(=O)O)cc3c2OCC3)cc1.
What is the InChIKey of 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
The InChIKey is YDOKDLQAYHWUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7S/c1-26(23,24)13-4-2-10(3-5-13)16(21)15-17(22)12(9-14(19)20)8-11-6-7-25-18(11)15/h2-5,8,22H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid?
2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid has a molecular weight of 376.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-hydroxy-7-(4-methylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid is sourced from PubChem (CID 21268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).