1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene

C8H3ClF6O4S2 — CID 3496072

IUPAC1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H3ClF6O4S2/c9-5-2-1-4(20(16,17)7(10,11)12)3-6(5)21(18,19)8(13,14)15/h1-3H
InChIKeyKFAQIISMTQOCSF-UHFFFAOYSA-N
MW376.68 g/mol
LogP2.93
Rot. Bonds2

About 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene

1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene (PubChem CID 3496072) has the molecular formula C8H3ClF6O4S2 and a molecular weight of 376.68 g/mol. Its IUPAC name is 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
PubChem CID3496072
Molecular FormulaC8H3ClF6O4S2
Molecular Weight376.68 g/mol
Exact Mass375.91
IUPAC Name1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C8H3ClF6O4S2/c9-5-2-1-4(20(16,17)7(10,11)12)3-6(5)21(18,19)8(13,14)15/h1-3H
InChIKeyKFAQIISMTQOCSF-UHFFFAOYSA-N
XLogP2.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane
CID 143086090
2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
CID 2304981
1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
2-methoxy-5-(trifluoromethylsulfonyl)benzenesulfonyl chloride
CID 62499252
2-chloro-1-isocyanato-4-(trifluoromethylsulfonyl)benzene
CID 57432728
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-1H-pyridine-2-thione
CID 123315209
4-(trifluoromethylsulfonyl)phenol
CID 14857426
2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
CID 20665113
3-chloro-4-(trifluoromethylsulfonyl)benzamide
CID 57432721
N-(5-acetamido-2-chlorophenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 55916990
dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene (CID 3496072) is 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(Cl)c(S(=O)(=O)C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene?
The InChIKey is KFAQIISMTQOCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF6O4S2/c9-5-2-1-4(20(16,17)7(10,11)12)3-6(5)21(18,19)8(13,14)15/h1-3H.
What are the key properties of 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene?
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene has a molecular weight of 376.68 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 3496072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).