1-(1-benzofuran-2-yl)ethanesulfonic acid

C10H10O4S — CID 87653215

IUPAC1-(1-benzofuran-2-yl)ethanesulfonic acid
SMILESCC(c1cc2ccccc2o1)S(=O)(=O)O
InChIInChI=1S/C10H10O4S/c1-7(15(11,12)13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,11,12,13)
InChIKeyKALWWEYGNXARPK-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.38
Rot. Bonds2

About 1-(1-benzofuran-2-yl)ethanesulfonic acid

1-(1-benzofuran-2-yl)ethanesulfonic acid (PubChem CID 87653215) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)ethanesulfonic acid
PubChem CID87653215
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name1-(1-benzofuran-2-yl)ethanesulfonic acid
SMILESCC(c1cc2ccccc2o1)S(=O)(=O)O
InChIInChI=1S/C10H10O4S/c1-7(15(11,12)13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,11,12,13)
InChIKeyKALWWEYGNXARPK-UHFFFAOYSA-N
XLogP2.38
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methylsulfonylacetamide
CID 95134527
(1R)-1-(1-benzofuran-2-yl)ethanamine;hydrochloride
CID 75525569
2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
CID 61454837
2-butan-2-yl-1-benzofuran
CID 12065919
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-sulfamoylbenzamide
CID 26383582
methyl 2-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfonylacetate
CID 64674569
(2R)-N-[(S)-1-benzofuran-2-yl(cyclopropyl)methyl]-2-methylsulfonylpropanamide
CID 96532979
1-(1-benzofuran-2-yl)-2-methoxypropan-1-ol
CID 114726943
N-[1-(1-benzofuran-2-yl)ethyl]-3-chloro-N,2,2-trimethylpropanamide
CID 63681322
3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide
CID 86916872
2-[1-(1-benzofuran-2-yl)ethylamino]-1,3-thiazole-5-sulfonamide
CID 51106873
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)ethanesulfonic acid?
The IUPAC name of 1-(1-benzofuran-2-yl)ethanesulfonic acid (CID 87653215) is 1-(1-benzofuran-2-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(1-benzofuran-2-yl)ethanesulfonic acid?
The canonical SMILES for 1-(1-benzofuran-2-yl)ethanesulfonic acid is CC(c1cc2ccccc2o1)S(=O)(=O)O.
What is the InChIKey of 1-(1-benzofuran-2-yl)ethanesulfonic acid?
The InChIKey is KALWWEYGNXARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-7(15(11,12)13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,11,12,13).
What are the key properties of 1-(1-benzofuran-2-yl)ethanesulfonic acid?
1-(1-benzofuran-2-yl)ethanesulfonic acid has a molecular weight of 226.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)ethanesulfonic acid is sourced from PubChem (CID 87653215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).