(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate

C16H15NO6S — CID 26948958

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
SMILESCC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2O1
InChIInChI=1S/C16H15NO6S/c1-16(2)10-11-6-5-8-13(15(11)22-16)23-24(20,21)14-9-4-3-7-12(14)17(18)19/h3-9H,10H2,1-2H3
InChIKeySCJCGUGGXDCBTK-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.08
Rot. Bonds4

About (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate

(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate (PubChem CID 26948958) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
PubChem CID26948958
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate
SMILESCC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2O1
InChIInChI=1S/C16H15NO6S/c1-16(2)10-11-6-5-8-13(15(11)22-16)23-24(20,21)14-9-4-3-7-12(14)17(18)19/h3-9H,10H2,1-2H3
InChIKeySCJCGUGGXDCBTK-UHFFFAOYSA-N
XLogP3.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate (CID 26948958) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate is CC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate?
The InChIKey is SCJCGUGGXDCBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-16(2)10-11-6-5-8-13(15(11)22-16)23-24(20,21)14-9-4-3-7-12(14)17(18)19/h3-9H,10H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-nitrobenzenesulfonate has a molecular weight of 349.36 g/mol, XLogP of 3.08, 4 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) 2-nitrobenzenesulfonate is sourced from PubChem (CID 26948958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).