2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C8H5ClF4O4S2 — CID 10617159

IUPAC2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClF4O4S2/c9-6-3-5(1-2-7(6)10)18(14,15)4-19(16,17)8(11,12)13/h1-3H,4H2
InChIKeyAZEJFQLVDOHNAP-UHFFFAOYSA-N
MW340.70 g/mol
LogP2.14
Rot. Bonds3

About 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 10617159) has the molecular formula C8H5ClF4O4S2 and a molecular weight of 340.70 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10617159
Molecular FormulaC8H5ClF4O4S2
Molecular Weight340.70 g/mol
Exact Mass339.93
IUPAC Name2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H5ClF4O4S2/c9-6-3-5(1-2-7(6)10)18(14,15)4-19(16,17)8(11,12)13/h1-3H,4H2
InChIKeyAZEJFQLVDOHNAP-UHFFFAOYSA-N
XLogP2.14
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.70
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10617159) is 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is AZEJFQLVDOHNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O4S2/c9-6-3-5(1-2-7(6)10)18(14,15)4-19(16,17)8(11,12)13/h1-3H,4H2.
What are the key properties of 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 340.70 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10617159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).