1,1-difluorohept-2-ynylsulfonylbenzene

C13H14F2O2S — CID 134858795

IUPAC1,1-difluorohept-2-ynylsulfonylbenzene
SMILESCCCCC#CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14F2O2S/c1-2-3-4-8-11-13(14,15)18(16,17)12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3
InChIKeyFXBUYKBHGVUCMD-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.25
Rot. Bonds4

About 1,1-difluorohept-2-ynylsulfonylbenzene

1,1-difluorohept-2-ynylsulfonylbenzene (PubChem CID 134858795) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1,1-difluorohept-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name1,1-difluorohept-2-ynylsulfonylbenzene
PubChem CID134858795
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1,1-difluorohept-2-ynylsulfonylbenzene
SMILESCCCCC#CC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14F2O2S/c1-2-3-4-8-11-13(14,15)18(16,17)12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3
InChIKeyFXBUYKBHGVUCMD-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diphenyl sulfone
CID 31386
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
(2-Propen-1-ylsulfonyl)benzene
CID 85330
(Ethylsulphonyl)benzene
CID 69032
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
1-Fluoro-4-(phenylsulphonyl)benzene
CID 67556
Butyl phenyl sulfone
CID 238507
((1-Methylethyl)sulfonyl)benzene
CID 199476
1-Fluoro-4-(methylsulphonyl)benzene
CID 67994
1-Fluoro-2-methanesulfonylbenzene
CID 2778243
Phenyl t-butyl sulfone
CID 138142

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohept-2-ynylsulfonylbenzene?
The IUPAC name of 1,1-difluorohept-2-ynylsulfonylbenzene (CID 134858795) is 1,1-difluorohept-2-ynylsulfonylbenzene.
What is the SMILES notation for 1,1-difluorohept-2-ynylsulfonylbenzene?
The canonical SMILES for 1,1-difluorohept-2-ynylsulfonylbenzene is CCCCC#CC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,1-difluorohept-2-ynylsulfonylbenzene?
The InChIKey is FXBUYKBHGVUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2S/c1-2-3-4-8-11-13(14,15)18(16,17)12-9-6-5-7-10-12/h5-7,9-10H,2-4H2,1H3.
What are the key properties of 1,1-difluorohept-2-ynylsulfonylbenzene?
1,1-difluorohept-2-ynylsulfonylbenzene has a molecular weight of 272.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohept-2-ynylsulfonylbenzene is sourced from PubChem (CID 134858795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).