1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C8H6ClF3O4S2 — CID 10567904

IUPAC1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClF3O4S2/c9-6-1-3-7(4-2-6)17(13,14)5-18(15,16)8(10,11)12/h1-4H,5H2
InChIKeyYORRBWTUKLVIIU-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.01
Rot. Bonds3

About 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 10567904) has the molecular formula C8H6ClF3O4S2 and a molecular weight of 322.71 g/mol. Its IUPAC name is 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10567904
Molecular FormulaC8H6ClF3O4S2
Molecular Weight322.71 g/mol
Exact Mass321.93
IUPAC Name1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESO=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClF3O4S2/c9-6-1-3-7(4-2-6)17(13,14)5-18(15,16)8(10,11)12/h1-4H,5H2
InChIKeyYORRBWTUKLVIIU-UHFFFAOYSA-N
XLogP2.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10567904) is 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is YORRBWTUKLVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O4S2/c9-6-1-3-7(4-2-6)17(13,14)5-18(15,16)8(10,11)12/h1-4H,5H2.
What are the key properties of 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 322.71 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10567904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).