1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene

C11H12ClF3O4S2 — CID 66104704

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene
SMILESCC(CCl)CS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF3O4S2/c1-8(6-12)7-20(16,17)9-4-2-3-5-10(9)21(18,19)11(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyZCRHJZKDELOVOO-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.63
Rot. Bonds5

About 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene

1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene (PubChem CID 66104704) has the molecular formula C11H12ClF3O4S2 and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene
PubChem CID66104704
Molecular FormulaC11H12ClF3O4S2
Molecular Weight364.79 g/mol
Exact Mass363.98
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene
SMILESCC(CCl)CS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12ClF3O4S2/c1-8(6-12)7-20(16,17)9-4-2-3-5-10(9)21(18,19)11(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyZCRHJZKDELOVOO-UHFFFAOYSA-N
XLogP2.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorobutan-2-ylsulfonyl)-2-(trifluoromethylsulfonyl)benzene
CID 66135889
N-(1-chloro-3-methylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 79267286
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
2-(trifluoromethylsulfonyl)benzenesulfonyl fluoride
CID 146167636
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-fluoro-2-(trifluoromethylsulfonyl)benzene;ruthenium
CID 159777789
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
1-(3-bromobutan-2-yl)-2-(trifluoromethylsulfonyl)benzene
CID 63203651
4-(2-chlorophenyl)sulfonyl-3-methylbutan-1-ol
CID 71317728

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene (CID 66104704) is 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene is CC(CCl)CS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene?
The InChIKey is ZCRHJZKDELOVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O4S2/c1-8(6-12)7-20(16,17)9-4-2-3-5-10(9)21(18,19)11(13,14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene?
1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene has a molecular weight of 364.79 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-2-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 66104704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).