difluoromethylsulfonylbenzene

C7H5F2O2S- — CID 21069574

IUPACdifluoromethylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)[C-](F)F
InChIInChI=1S/C7H5F2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5H/q-1
InChIKeyVNQRVQVIAJSKTB-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.85
Rot. Bonds2

About difluoromethylsulfonylbenzene

difluoromethylsulfonylbenzene (PubChem CID 21069574) has the molecular formula C7H5F2O2S- and a molecular weight of 191.18 g/mol. Its IUPAC name is difluoromethylsulfonylbenzene.

Molecular Properties

Compound Namedifluoromethylsulfonylbenzene
PubChem CID21069574
Molecular FormulaC7H5F2O2S-
Molecular Weight191.18 g/mol
Exact Mass191.00
IUPAC Namedifluoromethylsulfonylbenzene
SMILESO=S(=O)(c1ccccc1)[C-](F)F
InChIInChI=1S/C7H5F2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5H/q-1
InChIKeyVNQRVQVIAJSKTB-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze difluoromethylsulfonylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of difluoromethylsulfonylbenzene?
The IUPAC name of difluoromethylsulfonylbenzene (CID 21069574) is difluoromethylsulfonylbenzene.
What is the SMILES notation for difluoromethylsulfonylbenzene?
The canonical SMILES for difluoromethylsulfonylbenzene is O=S(=O)(c1ccccc1)[C-](F)F.
What is the InChIKey of difluoromethylsulfonylbenzene?
The InChIKey is VNQRVQVIAJSKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5H/q-1.
What are the key properties of difluoromethylsulfonylbenzene?
difluoromethylsulfonylbenzene has a molecular weight of 191.18 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylsulfonylbenzene is sourced from PubChem (CID 21069574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).