1,2-difluoro-4-(trifluoromethylsulfonyl)benzene

C7H3F5O2S — CID 97109516

IUPAC1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C7H3F5O2S/c8-5-2-1-4(3-6(5)9)15(13,14)7(10,11)12/h1-3H
InChIKeyNPRBLOOTRNRCEV-UHFFFAOYSA-N
MW246.16 g/mol
LogP2.26
Rot. Bonds1

About 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene

1,2-difluoro-4-(trifluoromethylsulfonyl)benzene (PubChem CID 97109516) has the molecular formula C7H3F5O2S and a molecular weight of 246.16 g/mol. Its IUPAC name is 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
PubChem CID97109516
Molecular FormulaC7H3F5O2S
Molecular Weight246.16 g/mol
Exact Mass245.98
IUPAC Name1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C7H3F5O2S/c8-5-2-1-4(3-6(5)9)15(13,14)7(10,11)12/h1-3H
InChIKeyNPRBLOOTRNRCEV-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene (CID 97109516) is 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(F)c(F)c1)C(F)(F)F.
What is the InChIKey of 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is NPRBLOOTRNRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5O2S/c8-5-2-1-4(3-6(5)9)15(13,14)7(10,11)12/h1-3H.
What are the key properties of 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene?
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 246.16 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 97109516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).