2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene

C14H20F2O3S — CID 169031058

IUPAC2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene
SMILESCC(C)C(C)COc1ccc(S(C)(=O)=O)c(C(F)F)c1
InChIInChI=1S/C14H20F2O3S/c1-9(2)10(3)8-19-11-5-6-13(20(4,17)18)12(7-11)14(15)16/h5-7,9-10,14H,8H2,1-4H3
InChIKeyRYAWKFKSIBDRLS-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.70
Rot. Bonds6

About 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene

2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene (PubChem CID 169031058) has the molecular formula C14H20F2O3S and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene
PubChem CID169031058
Molecular FormulaC14H20F2O3S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene
SMILESCC(C)C(C)COc1ccc(S(C)(=O)=O)c(C(F)F)c1
InChIInChI=1S/C14H20F2O3S/c1-9(2)10(3)8-19-11-5-6-13(20(4,17)18)12(7-11)14(15)16/h5-7,9-10,14H,8H2,1-4H3
InChIKeyRYAWKFKSIBDRLS-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene?
The IUPAC name of 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene (CID 169031058) is 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene.
What is the SMILES notation for 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene?
The canonical SMILES for 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene is CC(C)C(C)COc1ccc(S(C)(=O)=O)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene?
The InChIKey is RYAWKFKSIBDRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O3S/c1-9(2)10(3)8-19-11-5-6-13(20(4,17)18)12(7-11)14(15)16/h5-7,9-10,14H,8H2,1-4H3.
What are the key properties of 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene?
2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene has a molecular weight of 306.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(2,3-dimethylbutoxy)-1-methylsulfonylbenzene is sourced from PubChem (CID 169031058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).