(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

C15H17NO5S — CID 26948982

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCc1noc(C)c1S(=O)(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H17NO5S/c1-9-14(10(2)20-16-9)22(17,18)21-12-7-5-6-11-8-15(3,4)19-13(11)12/h5-7H,8H2,1-4H3
InChIKeyUZUNOHQEAJUVGR-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.77
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate

(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (PubChem CID 26948982) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
PubChem CID26948982
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
SMILESCc1noc(C)c1S(=O)(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C15H17NO5S/c1-9-14(10(2)20-16-9)22(17,18)21-12-7-5-6-11-8-15(3,4)19-13(11)12/h5-7H,8H2,1-4H3
InChIKeyUZUNOHQEAJUVGR-UHFFFAOYSA-N
XLogP2.77
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 134100209
(2-methylphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 26946427
(2,2-dimethyl-3H-1-benzofuran-7-yl) thiophene-2-sulfonate
CID 26948956
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
CID 26948972
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
CID 26948958
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 39285294
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,2,2-trimethyl-3H-1-benzofuran-7-sulfonamide
CID 99836810
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
phenyl 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonate
CID 11393854
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride
CID 64999700
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-iodopyrimidine
CID 113459432
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-methylbenzaldehyde
CID 63534294

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate (CID 26948982) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is Cc1noc(C)c1S(=O)(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
The InChIKey is UZUNOHQEAJUVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9-14(10(2)20-16-9)22(17,18)21-12-7-5-6-11-8-15(3,4)19-13(11)12/h5-7H,8H2,1-4H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate has a molecular weight of 323.37 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) 3,5-dimethyl-1,2-oxazole-4-sulfonate is sourced from PubChem (CID 26948982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).