5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

C11H10ClF2NO5S — CID 115408839

IUPAC5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
SMILESO=C(NCC(F)F)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C11H10ClF2NO5S/c12-21(17,18)6-3-7(11(16)15-5-9(13)14)10-8(4-6)19-1-2-20-10/h3-4,9H,1-2,5H2,(H,15,16)
InChIKeyBWBQLCYYWOSRGX-UHFFFAOYSA-N
MW341.72 g/mol
LogP1.38
Rot. Bonds4

About 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride

5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride (PubChem CID 115408839) has the molecular formula C11H10ClF2NO5S and a molecular weight of 341.72 g/mol. Its IUPAC name is 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
PubChem CID115408839
Molecular FormulaC11H10ClF2NO5S
Molecular Weight341.72 g/mol
Exact Mass340.99
IUPAC Name5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
SMILESO=C(NCC(F)F)c1cc(S(=O)(=O)Cl)cc2c1OCCO2
InChIInChI=1S/C11H10ClF2NO5S/c12-21(17,18)6-3-7(11(16)15-5-9(13)14)10-8(4-6)19-1-2-20-10/h3-4,9H,1-2,5H2,(H,15,16)
InChIKeyBWBQLCYYWOSRGX-UHFFFAOYSA-N
XLogP1.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(butan-2-ylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 65368757
5-(tert-butylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 65372942
5-[ethyl(methyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride
CID 65371444
3-bromo-5-(2,2-difluoroethylcarbamoyl)-4-methylbenzenesulfonyl chloride
CID 113304109
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 65375407
N,N-dimethyl-7-sulfamoyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 65373686
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
N-(2,2-difluoroethyl)-2-methyl-5-sulfamoylbenzamide
CID 79079912
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The IUPAC name of 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride (CID 115408839) is 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride.
What is the SMILES notation for 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The canonical SMILES for 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride is O=C(NCC(F)F)c1cc(S(=O)(=O)Cl)cc2c1OCCO2.
What is the InChIKey of 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
The InChIKey is BWBQLCYYWOSRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO5S/c12-21(17,18)6-3-7(11(16)15-5-9(13)14)10-8(4-6)19-1-2-20-10/h3-4,9H,1-2,5H2,(H,15,16).
What are the key properties of 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride?
5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride has a molecular weight of 341.72 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylcarbamoyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonyl chloride is sourced from PubChem (CID 115408839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).