5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride

C10H9ClF3NO4S — CID 115408885

IUPAC5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(F)cc(C(=O)NCC(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClF3NO4S/c1-19-9-6(12)2-5(3-7(9)20(11,17)18)10(16)15-4-8(13)14/h2-3,8H,4H2,1H3,(H,15,16)
InChIKeyOSIQJXLAQKVGES-UHFFFAOYSA-N
MW331.70 g/mol
LogP1.76
Rot. Bonds5

About 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride

5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride (PubChem CID 115408885) has the molecular formula C10H9ClF3NO4S and a molecular weight of 331.70 g/mol. Its IUPAC name is 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
PubChem CID115408885
Molecular FormulaC10H9ClF3NO4S
Molecular Weight331.70 g/mol
Exact Mass330.99
IUPAC Name5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
SMILESCOc1c(F)cc(C(=O)NCC(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H9ClF3NO4S/c1-19-9-6(12)2-5(3-7(9)20(11,17)18)10(16)15-4-8(13)14/h2-3,8H,4H2,1H3,(H,15,16)
InChIKeyOSIQJXLAQKVGES-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.70
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-methoxy-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65372773
5-(dimethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65372377
3-bromo-2-methoxy-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65367557
5-(1-cyclopropylethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride
CID 65370368
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
1-methoxypropan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 65374159
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
3-fluoro-2-methoxy-5-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80716247
3-fluoro-4-methoxy-N-pentyl-5-sulfamoylbenzamide
CID 65373435
5-chloro-N-(2,2-difluoroethyl)-2-methoxy-3-sulfamoylbenzamide
CID 115408938
3-bromo-5-(cyclopropylmethylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65371615

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride (CID 115408885) is 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride is COc1c(F)cc(C(=O)NCC(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride?
The InChIKey is OSIQJXLAQKVGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO4S/c1-19-9-6(12)2-5(3-7(9)20(11,17)18)10(16)15-4-8(13)14/h2-3,8H,4H2,1H3,(H,15,16).
What are the key properties of 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride?
5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride has a molecular weight of 331.70 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylcarbamoyl)-3-fluoro-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 115408885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).