3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

C11H12ClF3O3S — CID 43247068

IUPAC3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C11H12ClF3O3S/c1-7(2)9-5-8(19(12,16)17)3-4-10(9)18-6-11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyYNYUQFJOLJXINT-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.68
Rot. Bonds4

About 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (PubChem CID 43247068) has the molecular formula C11H12ClF3O3S and a molecular weight of 316.73 g/mol. Its IUPAC name is 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
PubChem CID43247068
Molecular FormulaC11H12ClF3O3S
Molecular Weight316.73 g/mol
Exact Mass316.01
IUPAC Name3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCC(F)(F)F
InChIInChI=1S/C11H12ClF3O3S/c1-7(2)9-5-8(19(12,16)17)3-4-10(9)18-6-11(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyYNYUQFJOLJXINT-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
CID 18741298
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
CID 107889742
4-chloro-3-propan-2-ylbenzenesulfonyl chloride
CID 58268238
4-(2-fluoroethoxy)-3-propan-2-ylbenzenesulfonamide
CID 80695433

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (CID 43247068) is 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is CC(C)c1cc(S(=O)(=O)Cl)ccc1OCC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The InChIKey is YNYUQFJOLJXINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O3S/c1-7(2)9-5-8(19(12,16)17)3-4-10(9)18-6-11(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride has a molecular weight of 316.73 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 43247068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).