2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride

C24H33ClF6N2O8S4 — CID 90952694

IUPAC2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride
SMILESCCC(C)(C)c1cccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)c1.CCC(C)(C)c1ccccc1.O=S(=O)(Cl)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S2.C11H16.CHClF3NO4S2/c1-4-11(2,3)9-6-5-7-10(8-9)21(17,18)16-22(19,20)12(13,14)15;1-4-11(2,3)10-8-6-5-7-9-10;2-12(9,10)6-11(7,8)1(3,4)5/h5-8,16H,4H2,1-3H3;5-9H,4H2,1-3H3;6H
InChIKeyUVIOVLFSYSRSQL-UHFFFAOYSA-N
MW755.24 g/mol
LogP5.79
Rot. Bonds9

About 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride

2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride (PubChem CID 90952694) has the molecular formula C24H33ClF6N2O8S4 and a molecular weight of 755.24 g/mol. Its IUPAC name is 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride.

Molecular Properties

Compound Name2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride
PubChem CID90952694
Molecular FormulaC24H33ClF6N2O8S4
Molecular Weight755.24 g/mol
Exact Mass754.07
IUPAC Name2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride
SMILESCCC(C)(C)c1cccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)c1.CCC(C)(C)c1ccccc1.O=S(=O)(Cl)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H16F3NO4S2.C11H16.CHClF3NO4S2/c1-4-11(2,3)9-6-5-7-10(8-9)21(17,18)16-22(19,20)12(13,14)15;1-4-11(2,3)10-8-6-5-7-9-10;2-12(9,10)6-11(7,8)1(3,4)5/h5-8,16H,4H2,1-3H3;5-9H,4H2,1-3H3;6H
InChIKeyUVIOVLFSYSRSQL-UHFFFAOYSA-N
XLogP5.79
TPSA160.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.24
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
The IUPAC name of 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride (CID 90952694) is 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride.
What is the SMILES notation for 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
The canonical SMILES for 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride is CCC(C)(C)c1cccc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)c1.CCC(C)(C)c1ccccc1.O=S(=O)(Cl)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
The InChIKey is UVIOVLFSYSRSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4S2.C11H16.CHClF3NO4S2/c1-4-11(2,3)9-6-5-7-10(8-9)21(17,18)16-22(19,20)12(13,14)15;1-4-11(2,3)10-8-6-5-7-9-10;2-12(9,10)6-11(7,8)1(3,4)5/h5-8,16H,4H2,1-3H3;5-9H,4H2,1-3H3;6H.
What are the key properties of 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride has a molecular weight of 755.24 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride is sourced from PubChem (CID 90952694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).