(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate

C12H16O4S — CID 3034378

IUPAC(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3
InChIKeyQGQSRQPXXMTJCM-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.09
Rot. Bonds3

About (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate

(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate (PubChem CID 3034378) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate
PubChem CID3034378
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3
InChIKeyQGQSRQPXXMTJCM-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate?
The IUPAC name of (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate (CID 3034378) is (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate.
What is the SMILES notation for (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate?
The canonical SMILES for (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate is CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate?
The InChIKey is QGQSRQPXXMTJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3.
What are the key properties of (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate?
(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate has a molecular weight of 256.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate is sourced from PubChem (CID 3034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).