7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride

C11H13ClO4S — CID 84811098

IUPAC7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C11H13ClO4S/c1-11(2)6-7-4-8(17(12,13)14)5-9(15-3)10(7)16-11/h4-5H,6H2,1-3H3
InChIKeyTTWIHUVUULMWES-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.34
Rot. Bonds2

About 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride

7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride (PubChem CID 84811098) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
PubChem CID84811098
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)cc2c1OC(C)(C)C2
InChIInChI=1S/C11H13ClO4S/c1-11(2)6-7-4-8(17(12,13)14)5-9(15-3)10(7)16-11/h4-5H,6H2,1-3H3
InChIKeyTTWIHUVUULMWES-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride (CID 84811098) is 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride is COc1cc(S(=O)(=O)Cl)cc2c1OC(C)(C)C2.
What is the InChIKey of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride?
The InChIKey is TTWIHUVUULMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-11(2)6-7-4-8(17(12,13)14)5-9(15-3)10(7)16-11/h4-5H,6H2,1-3H3.
What are the key properties of 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride?
7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride has a molecular weight of 276.74 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 84811098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).