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

C16H15ClO4S — CID 26948972

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
SMILESCC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3Cl)c2O1
InChIInChI=1S/C16H15ClO4S/c1-16(2)10-11-6-5-8-13(15(11)20-16)21-22(18,19)14-9-4-3-7-12(14)17/h3-9H,10H2,1-2H3
InChIKeyLQEFTGYWFBKLJY-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.82
Rot. Bonds3

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

(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate (PubChem CID 26948972) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
PubChem CID26948972
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate
SMILESCC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3Cl)c2O1
InChIInChI=1S/C16H15ClO4S/c1-16(2)10-11-6-5-8-13(15(11)20-16)21-22(18,19)14-9-4-3-7-12(14)17/h3-9H,10H2,1-2H3
InChIKeyLQEFTGYWFBKLJY-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.82
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 (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate (CID 26948972) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate is CC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3Cl)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate?
The InChIKey is LQEFTGYWFBKLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-16(2)10-11-6-5-8-13(15(11)20-16)21-22(18,19)14-9-4-3-7-12(14)17/h3-9H,10H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate has a molecular weight of 338.81 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) 2-chlorobenzenesulfonate is sourced from PubChem (CID 26948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).