7-propan-2-yl-1-benzofuran-4-sulfonic acid

C11H12O4S — CID 156647963

IUPAC7-propan-2-yl-1-benzofuran-4-sulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)c2ccoc12
InChIInChI=1S/C11H12O4S/c1-7(2)8-3-4-10(16(12,13)14)9-5-6-15-11(8)9/h3-7H,1-2H3,(H,12,13,14)
InChIKeyOIBKHFUDNXEOFL-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.80
Rot. Bonds2

About 7-propan-2-yl-1-benzofuran-4-sulfonic acid

7-propan-2-yl-1-benzofuran-4-sulfonic acid (PubChem CID 156647963) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 7-propan-2-yl-1-benzofuran-4-sulfonic acid.

Molecular Properties

Compound Name7-propan-2-yl-1-benzofuran-4-sulfonic acid
PubChem CID156647963
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name7-propan-2-yl-1-benzofuran-4-sulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)c2ccoc12
InChIInChI=1S/C11H12O4S/c1-7(2)8-3-4-10(16(12,13)14)9-5-6-15-11(8)9/h3-7H,1-2H3,(H,12,13,14)
InChIKeyOIBKHFUDNXEOFL-UHFFFAOYSA-N
XLogP2.80
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.80
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

azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
CID 173448349
5,7-di(propan-2-yl)-1-benzofuran-4-amine
CID 176877209
ethane;7-methyl-4-propan-2-yl-1-benzofuran
CID 145358952
4-fluoro-5,7-di(propan-2-yl)-1-benzofuran
CID 176877276
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid
CID 89003178
3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid
CID 175728387
N,N-dimethyl-5,7-di(propan-2-yl)-1-benzofuran-4-amine
CID 176877286
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436
4-methylmorpholine;2-propan-2-ylbenzenesulfonic acid
CID 19828064
4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 135600701
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-1-benzofuran-4-sulfonic acid?
The IUPAC name of 7-propan-2-yl-1-benzofuran-4-sulfonic acid (CID 156647963) is 7-propan-2-yl-1-benzofuran-4-sulfonic acid.
What is the SMILES notation for 7-propan-2-yl-1-benzofuran-4-sulfonic acid?
The canonical SMILES for 7-propan-2-yl-1-benzofuran-4-sulfonic acid is CC(C)c1ccc(S(=O)(=O)O)c2ccoc12.
What is the InChIKey of 7-propan-2-yl-1-benzofuran-4-sulfonic acid?
The InChIKey is OIBKHFUDNXEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7(2)8-3-4-10(16(12,13)14)9-5-6-15-11(8)9/h3-7H,1-2H3,(H,12,13,14).
What are the key properties of 7-propan-2-yl-1-benzofuran-4-sulfonic acid?
7-propan-2-yl-1-benzofuran-4-sulfonic acid has a molecular weight of 240.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-1-benzofuran-4-sulfonic acid is sourced from PubChem (CID 156647963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).