2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid

C10H12O5S — CID 59816088

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C10H12O5S/c11-10(16(12,13)14)6-7-1-2-9-8(5-7)3-4-15-9/h1-2,5,10-11H,3-4,6H2,(H,12,13,14)
InChIKeyXVFRHHRRIXZZSR-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.37
Rot. Bonds3

About 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid

2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid (PubChem CID 59816088) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
PubChem CID59816088
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(O)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C10H12O5S/c11-10(16(12,13)14)6-7-1-2-9-8(5-7)3-4-15-9/h1-2,5,10-11H,3-4,6H2,(H,12,13,14)
InChIKeyXVFRHHRRIXZZSR-UHFFFAOYSA-N
XLogP0.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol
CID 115802823
2-(3-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 62505676
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2,3-dihydro-1-benzofuran-5-ylmethylazanium
CID 6932006
1-(3-bromophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ol
CID 65447392
1-(2,3-dihydro-1-benzofuran-5-yl)-3-phenylpropan-2-amine
CID 62722576

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid (CID 59816088) is 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid is O=S(=O)(O)C(O)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid?
The InChIKey is XVFRHHRRIXZZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c11-10(16(12,13)14)6-7-1-2-9-8(5-7)3-4-15-9/h1-2,5,10-11H,3-4,6H2,(H,12,13,14).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid?
2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid has a molecular weight of 244.27 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-1-hydroxyethanesulfonic acid is sourced from PubChem (CID 59816088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).