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

C12H12ClF2NO4S — CID 115408879

IUPAC3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESO=C(NCC(F)F)C1COc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C12H12ClF2NO4S/c13-21(18,19)9-1-2-10-7(4-9)3-8(6-20-10)12(17)16-5-11(14)15/h1-2,4,8,11H,3,5-6H2,(H,16,17)
InChIKeyKIEQXDNQOBDCRV-UHFFFAOYSA-N
MW339.75 g/mol
LogP1.55
Rot. Bonds4

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

3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (PubChem CID 115408879) has the molecular formula C12H12ClF2NO4S and a molecular weight of 339.75 g/mol. Its IUPAC name is 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.

Molecular Properties

Compound Name3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
PubChem CID115408879
Molecular FormulaC12H12ClF2NO4S
Molecular Weight339.75 g/mol
Exact Mass339.01
IUPAC Name3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESO=C(NCC(F)F)C1COc2ccc(S(=O)(=O)Cl)cc2C1
InChIInChI=1S/C12H12ClF2NO4S/c13-21(18,19)9-1-2-10-7(4-9)3-8(6-20-10)12(17)16-5-11(14)15/h1-2,4,8,11H,3,5-6H2,(H,16,17)
InChIKeyKIEQXDNQOBDCRV-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The IUPAC name of 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (CID 115408879) is 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.
What is the SMILES notation for 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The canonical SMILES for 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is O=C(NCC(F)F)C1COc2ccc(S(=O)(=O)Cl)cc2C1.
What is the InChIKey of 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The InChIKey is KIEQXDNQOBDCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO4S/c13-21(18,19)9-1-2-10-7(4-9)3-8(6-20-10)12(17)16-5-11(14)15/h1-2,4,8,11H,3,5-6H2,(H,16,17).
What are the key properties of 3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
3-(2,2-difluoroethylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride has a molecular weight of 339.75 g/mol, XLogP of 1.55, 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)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is sourced from PubChem (CID 115408879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).