3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

C11H10ClF2NO4S — CID 115408835

IUPAC3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC(F)F)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H10ClF2NO4S/c12-20(17,18)6-1-2-9-7(3-6)8(5-19-9)11(16)15-4-10(13)14/h1-3,8,10H,4-5H2,(H,15,16)
InChIKeyHFGLHNAJHGYHFR-UHFFFAOYSA-N
MW325.72 g/mol
LogP1.47
Rot. Bonds4

About 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 115408835) has the molecular formula C11H10ClF2NO4S and a molecular weight of 325.72 g/mol. Its IUPAC name is 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID115408835
Molecular FormulaC11H10ClF2NO4S
Molecular Weight325.72 g/mol
Exact Mass325.00
IUPAC Name3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC(F)F)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H10ClF2NO4S/c12-20(17,18)6-1-2-9-7(3-6)8(5-19-9)11(16)15-4-10(13)14/h1-3,8,10H,4-5H2,(H,15,16)
InChIKeyHFGLHNAJHGYHFR-UHFFFAOYSA-N
XLogP1.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 115408835) is 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is O=C(NCC(F)F)C1COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is HFGLHNAJHGYHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO4S/c12-20(17,18)6-1-2-9-7(3-6)8(5-19-9)11(16)15-4-10(13)14/h1-3,8,10H,4-5H2,(H,15,16).
What are the key properties of 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 325.72 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 115408835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).