1-(1,1-difluoroethyl)-4-methylsulfonylbenzene

C9H10F2O2S — CID 116841572

IUPAC1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
SMILESCC(F)(F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H10F2O2S/c1-9(10,11)7-3-5-8(6-4-7)14(2,12)13/h3-6H,1-2H3
InChIKeyQPGKYGFVCKMTBB-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.20
Rot. Bonds2

About 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene

1-(1,1-difluoroethyl)-4-methylsulfonylbenzene (PubChem CID 116841572) has the molecular formula C9H10F2O2S and a molecular weight of 220.24 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
PubChem CID116841572
Molecular FormulaC9H10F2O2S
Molecular Weight220.24 g/mol
Exact Mass220.04
IUPAC Name1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
SMILESCC(F)(F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H10F2O2S/c1-9(10,11)7-3-5-8(6-4-7)14(2,12)13/h3-6H,1-2H3
InChIKeyQPGKYGFVCKMTBB-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
CID 150870530
4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
CID 21200860
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
1-amino-2-(4-methylsulfonylphenyl)propan-2-ol
CID 62773186
1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
1-[4-fluoro-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917511
1-[4-methyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
CID 22917692
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene (CID 116841572) is 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene is CC(F)(F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene?
The InChIKey is QPGKYGFVCKMTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2S/c1-9(10,11)7-3-5-8(6-4-7)14(2,12)13/h3-6H,1-2H3.
What are the key properties of 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene?
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene has a molecular weight of 220.24 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 116841572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).