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

C11H9ClF3NO4S — CID 65372967

IUPAC3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC(F)(F)F)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H9ClF3NO4S/c12-21(18,19)6-1-2-9-7(3-6)8(4-20-9)10(17)16-5-11(13,14)15/h1-3,8H,4-5H2,(H,16,17)
InChIKeyPZXOXDRUJBWWAN-UHFFFAOYSA-N
MW343.71 g/mol
LogP1.77
Rot. Bonds3

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

3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65372967) has the molecular formula C11H9ClF3NO4S and a molecular weight of 343.71 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65372967
Molecular FormulaC11H9ClF3NO4S
Molecular Weight343.71 g/mol
Exact Mass342.99
IUPAC Name3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC(F)(F)F)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H9ClF3NO4S/c12-21(18,19)6-1-2-9-7(3-6)8(4-20-9)10(17)16-5-11(13,14)15/h1-3,8H,4-5H2,(H,16,17)
InChIKeyPZXOXDRUJBWWAN-UHFFFAOYSA-N
XLogP1.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65372967) is 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is O=C(NCC(F)(F)F)C1COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is PZXOXDRUJBWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO4S/c12-21(18,19)6-1-2-9-7(3-6)8(4-20-9)10(17)16-5-11(13,14)15/h1-3,8H,4-5H2,(H,16,17).
What are the key properties of 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 343.71 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65372967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).