1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite

C20H26F2O3S — CID 90807406

IUPAC1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite
SMILESCCC(F)(F)Cc1ccc(C)cc1.CCOS(=O)Oc1ccc(C)cc1
InChIInChI=1S/C11H14F2.C9H12O3S/c1-3-11(12,13)8-10-6-4-9(2)5-7-10;1-3-11-13(10)12-9-6-4-8(2)5-7-9/h4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyUIXDFJGALGWIHA-UHFFFAOYSA-N
MW384.49 g/mol
LogP5.57
Rot. Bonds7

About 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite

1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite (PubChem CID 90807406) has the molecular formula C20H26F2O3S and a molecular weight of 384.49 g/mol. Its IUPAC name is 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite.

Molecular Properties

Compound Name1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite
PubChem CID90807406
Molecular FormulaC20H26F2O3S
Molecular Weight384.49 g/mol
Exact Mass384.16
IUPAC Name1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite
SMILESCCC(F)(F)Cc1ccc(C)cc1.CCOS(=O)Oc1ccc(C)cc1
InChIInChI=1S/C11H14F2.C9H12O3S/c1-3-11(12,13)8-10-6-4-9(2)5-7-10;1-3-11-13(10)12-9-6-4-8(2)5-7-9/h4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3
InChIKeyUIXDFJGALGWIHA-UHFFFAOYSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite?
The IUPAC name of 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite (CID 90807406) is 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite.
What is the SMILES notation for 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite?
The canonical SMILES for 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite is CCC(F)(F)Cc1ccc(C)cc1.CCOS(=O)Oc1ccc(C)cc1.
What is the InChIKey of 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite?
The InChIKey is UIXDFJGALGWIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2.C9H12O3S/c1-3-11(12,13)8-10-6-4-9(2)5-7-10;1-3-11-13(10)12-9-6-4-8(2)5-7-9/h4-7H,3,8H2,1-2H3;4-7H,3H2,1-2H3.
What are the key properties of 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite?
1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite has a molecular weight of 384.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorobutyl)-4-methylbenzene;ethyl (4-methylphenyl) sulfite is sourced from PubChem (CID 90807406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).