1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid

C14H20O4S — CID 154161287

IUPAC1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
SMILESCCC(Cc1ccc2c(c1)C(C)(C)CO2)S(=O)(=O)O
InChIInChI=1S/C14H20O4S/c1-4-11(19(15,16)17)7-10-5-6-13-12(8-10)14(2,3)9-18-13/h5-6,8,11H,4,7,9H2,1-3H3,(H,15,16,17)
InChIKeyZMYSXLBXLUZJQT-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.57
Rot. Bonds4

About 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid

1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid (PubChem CID 154161287) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
PubChem CID154161287
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
SMILESCCC(Cc1ccc2c(c1)C(C)(C)CO2)S(=O)(=O)O
InChIInChI=1S/C14H20O4S/c1-4-11(19(15,16)17)7-10-5-6-13-12(8-10)14(2,3)9-18-13/h5-6,8,11H,4,7,9H2,1-3H3,(H,15,16,17)
InChIKeyZMYSXLBXLUZJQT-UHFFFAOYSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.57
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

4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]cyclohexa-1,3-diene-1-sulfonic acid
CID 151089706
3,3-dimethyl-2H-1-benzofuran;ethanesulfonic acid
CID 158235546
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
CID 107294643
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
2-(4-bromophenyl)-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294093
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
CID 107294634
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-(4-fluorophenyl)ethanamine
CID 107293570
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N,3-dimethylpentan-1-amine
CID 107293609
(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
CID 20536180
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)octan-1-one
CID 107293346

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid?
The IUPAC name of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid (CID 154161287) is 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid.
What is the SMILES notation for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid?
The canonical SMILES for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid is CCC(Cc1ccc2c(c1)C(C)(C)CO2)S(=O)(=O)O.
What is the InChIKey of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid?
The InChIKey is ZMYSXLBXLUZJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-11(19(15,16)17)7-10-5-6-13-12(8-10)14(2,3)9-18-13/h5-6,8,11H,4,7,9H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid?
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid has a molecular weight of 284.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid is sourced from PubChem (CID 154161287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).