2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride

C9H7ClF2N2O5S — CID 114267173

IUPAC2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
SMILESO=C(NCCF)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C9H7ClF2N2O5S/c10-20(18,19)7-4-5(14(16)17)3-6(8(7)12)9(15)13-2-1-11/h3-4H,1-2H2,(H,13,15)
InChIKeyHHNJDPKBXVHHBH-UHFFFAOYSA-N
MW328.68 g/mol
LogP1.36
Rot. Bonds5

About 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride

2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride (PubChem CID 114267173) has the molecular formula C9H7ClF2N2O5S and a molecular weight of 328.68 g/mol. Its IUPAC name is 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
PubChem CID114267173
Molecular FormulaC9H7ClF2N2O5S
Molecular Weight328.68 g/mol
Exact Mass327.97
IUPAC Name2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
SMILESO=C(NCCF)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C9H7ClF2N2O5S/c10-20(18,19)7-4-5(14(16)17)3-6(8(7)12)9(15)13-2-1-11/h3-4H,1-2H2,(H,13,15)
InChIKeyHHNJDPKBXVHHBH-UHFFFAOYSA-N
XLogP1.36
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 65397013
2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 65368116
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364
N-cyclopropyl-2-fluoro-5-nitro-3-sulfamoylbenzamide
CID 65374989
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368839

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride (CID 114267173) is 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride is O=C(NCCF)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
The InChIKey is HHNJDPKBXVHHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O5S/c10-20(18,19)7-4-5(14(16)17)3-6(8(7)12)9(15)13-2-1-11/h3-4H,1-2H2,(H,13,15).
What are the key properties of 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride?
2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride has a molecular weight of 328.68 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 114267173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).