2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride

C12H17ClF3NO4S2 — CID 91503900

IUPAC2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride
SMILESCCC(C)(C)c1ccccc1.O=S(=O)(Cl)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H16.CHClF3NO4S2/c1-4-11(2,3)10-8-6-5-7-9-10;2-12(9,10)6-11(7,8)1(3,4)5/h5-9H,4H2,1-3H3;6H
InChIKeyIGMPDCGJHDSCRL-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.28
Rot. Bonds4

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

2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride (PubChem CID 91503900) has the molecular formula C12H17ClF3NO4S2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride.

Molecular Properties

Compound Name2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride
PubChem CID91503900
Molecular FormulaC12H17ClF3NO4S2
Molecular Weight395.85 g/mol
Exact Mass395.02
IUPAC Name2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride
SMILESCCC(C)(C)c1ccccc1.O=S(=O)(Cl)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H16.CHClF3NO4S2/c1-4-11(2,3)10-8-6-5-7-9-10;2-12(9,10)6-11(7,8)1(3,4)5/h5-9H,4H2,1-3H3;6H
InChIKeyIGMPDCGJHDSCRL-UHFFFAOYSA-N
XLogP3.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylbutan-2-ylbenzene;3-(2-methylbutan-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide;N-(trifluoromethylsulfonyl)sulfamoyl chloride
CID 90952694
formic acid;2-methylbutan-2-ylbenzene
CID 158175832
N-[(2-chlorophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604460
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;N-tritylheptan-1-amine
CID 171930845
2-methyl-2-phenyl-N-(trifluoromethylsulfonyl)propanamide
CID 155170790
N-[difluoro(phenylsulfanyl)methyl]sulfonyl-1,1,1-trifluoromethanesulfonamide;ethane
CID 143612813
ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
N-(2-hydroxy-2-phenylbutyl)-2-methylpropane-2-sulfonamide
CID 102043543
1,3-bis(2-methylbutan-2-yl)benzene;phenol
CID 175328016
2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene
CID 161090900
1-benzyl-4-(2-methylbutan-2-yl)benzene
CID 54402390

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
The IUPAC name of 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride (CID 91503900) is 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride.
What is the SMILES notation for 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
The canonical SMILES for 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride is CCC(C)(C)c1ccccc1.O=S(=O)(Cl)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
The InChIKey is IGMPDCGJHDSCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.CHClF3NO4S2/c1-4-11(2,3)10-8-6-5-7-9-10;2-12(9,10)6-11(7,8)1(3,4)5/h5-9H,4H2,1-3H3;6H.
What are the key properties of 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride?
2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride has a molecular weight of 395.85 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride is sourced from PubChem (CID 91503900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).