3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride

C12H15ClFNO3S — CID 114267172

IUPAC3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1C(=O)NCCF
InChIInChI=1S/C12H15ClFNO3S/c1-7-6-8(2)11(19(13,17)18)9(3)10(7)12(16)15-5-4-14/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyZYNIBXHPDSWMAE-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.24
Rot. Bonds4

About 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride

3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride (PubChem CID 114267172) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
PubChem CID114267172
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC Name3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1C(=O)NCCF
InChIInChI=1S/C12H15ClFNO3S/c1-7-6-8(2)11(19(13,17)18)9(3)10(7)12(16)15-5-4-14/h6H,4-5H2,1-3H3,(H,15,16)
InChIKeyZYNIBXHPDSWMAE-UHFFFAOYSA-N
XLogP2.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxypropylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride
CID 65368259
tert-butyl 3-chlorosulfonyl-2,4,6-trimethylbenzoate
CID 65397126
3-[cyclopropyl(methyl)carbamoyl]-2,4,6-trimethylbenzenesulfonyl chloride
CID 65371645
2,4,6-trimethyl-3-methylsulfonylbenzenesulfonyl chloride
CID 82276085
N-cyclopropyl-2,4,6-trimethyl-3-sulfamoylbenzamide
CID 65373441
2,4,6-trimethyl-N-(2-methylbutan-2-yl)-3-sulfamoylbenzamide
CID 65373603
3-formyl-2,4,6-trimethylbenzenesulfonyl chloride
CID 122216719
2,4,6-trimethyl-N-[3-[(2,4,6-trimethylbenzoyl)amino]propyl]benzamide
CID 132917401
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-(2-fluoroethyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 130978682
2,4,6-trimethyl-N-(2-sulfamoylethyl)benzamide
CID 61128957
N-(2-fluoroethyl)-4-methylpyridine-3-carboxamide
CID 89026003

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
The IUPAC name of 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride (CID 114267172) is 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1C(=O)NCCF.
What is the InChIKey of 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
The InChIKey is ZYNIBXHPDSWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3S/c1-7-6-8(2)11(19(13,17)18)9(3)10(7)12(16)15-5-4-14/h6H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride?
3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride has a molecular weight of 307.77 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethylcarbamoyl)-2,4,6-trimethylbenzenesulfonyl chloride is sourced from PubChem (CID 114267172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).