1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene

C9H7F5O2S — CID 53429734

IUPAC1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H7F5O2S/c1-6-2-4-7(5-3-6)17(15,16)9(13,14)8(10,11)12/h2-5H,1H3
InChIKeyXXNYCMRTINHSPP-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.92
Rot. Bonds2

About 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene

1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene (PubChem CID 53429734) has the molecular formula C9H7F5O2S and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
PubChem CID53429734
Molecular FormulaC9H7F5O2S
Molecular Weight274.21 g/mol
Exact Mass274.01
IUPAC Name1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C9H7F5O2S/c1-6-2-4-7(5-3-6)17(15,16)9(13,14)8(10,11)12/h2-5H,1H3
InChIKeyXXNYCMRTINHSPP-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
1-(1,1-diiodoethylsulfonyl)-4-methylbenzene
CID 54291723
2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
CID 23123767
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
4-methylbenzenesulfonic acid
CID 157221593
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
CID 175571921
1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
CID 162536104
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
2,2,3,3,4,4,4-heptafluorobutanoic acid;4-methylbenzenesulfonic acid
CID 89486117

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene (CID 53429734) is 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene is Cc1ccc(S(=O)(=O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene?
The InChIKey is XXNYCMRTINHSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O2S/c1-6-2-4-7(5-3-6)17(15,16)9(13,14)8(10,11)12/h2-5H,1H3.
What are the key properties of 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene?
1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene has a molecular weight of 274.21 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene is sourced from PubChem (CID 53429734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).