4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride

C12H12ClF2NO4S — CID 115408883

IUPAC4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESO=C(NCC(F)F)C1CCOc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H12ClF2NO4S/c13-21(18,19)7-1-2-10-9(5-7)8(3-4-20-10)12(17)16-6-11(14)15/h1-2,5,8,11H,3-4,6H2,(H,16,17)
InChIKeyAIKCSVZQWOBUQG-UHFFFAOYSA-N
MW339.75 g/mol
LogP1.86
Rot. Bonds4

About 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride

4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (PubChem CID 115408883) has the molecular formula C12H12ClF2NO4S and a molecular weight of 339.75 g/mol. Its IUPAC name is 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.

Molecular Properties

Compound Name4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
PubChem CID115408883
Molecular FormulaC12H12ClF2NO4S
Molecular Weight339.75 g/mol
Exact Mass339.01
IUPAC Name4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESO=C(NCC(F)F)C1CCOc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H12ClF2NO4S/c13-21(18,19)7-1-2-10-9(5-7)8(3-4-20-10)12(17)16-6-11(14)15/h1-2,5,8,11H,3-4,6H2,(H,16,17)
InChIKeyAIKCSVZQWOBUQG-UHFFFAOYSA-N
XLogP1.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The IUPAC name of 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (CID 115408883) is 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.
What is the SMILES notation for 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The canonical SMILES for 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is O=C(NCC(F)F)C1CCOc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The InChIKey is AIKCSVZQWOBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4S/c13-21(18,19)7-1-2-10-9(5-7)8(3-4-20-10)12(17)16-6-11(14)15/h1-2,5,8,11H,3-4,6H2,(H,16,17).
What are the key properties of 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride has a molecular weight of 339.75 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is sourced from PubChem (CID 115408883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).