3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride

C12H13ClO3S — CID 98770576

IUPAC3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride
SMILESCC(C)Cc1c(S(=O)(=O)Cl)oc2ccccc12
InChIInChI=1S/C12H13ClO3S/c1-8(2)7-10-9-5-3-4-6-11(9)16-12(10)17(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyBEYJOISAODSLGT-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.56
Rot. Bonds3

About 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride

3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride (PubChem CID 98770576) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride
PubChem CID98770576
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride
SMILESCC(C)Cc1c(S(=O)(=O)Cl)oc2ccccc12
InChIInChI=1S/C12H13ClO3S/c1-8(2)7-10-9-5-3-4-6-11(9)16-12(10)17(13,14)15/h3-6,8H,7H2,1-2H3
InChIKeyBEYJOISAODSLGT-UHFFFAOYSA-N
XLogP3.56
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride?
The IUPAC name of 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride (CID 98770576) is 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride.
What is the SMILES notation for 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride?
The canonical SMILES for 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride is CC(C)Cc1c(S(=O)(=O)Cl)oc2ccccc12.
What is the InChIKey of 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride?
The InChIKey is BEYJOISAODSLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-8(2)7-10-9-5-3-4-6-11(9)16-12(10)17(13,14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride?
3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride has a molecular weight of 272.75 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride is sourced from PubChem (CID 98770576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).