2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene

C8H2ClF6NO6S2 — CID 2304981

IUPAC2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C8H2ClF6NO6S2/c9-6-4(16(17)18)1-3(23(19,20)7(10,11)12)2-5(6)24(21,22)8(13,14)15/h1-2H
InChIKeyXUGHNMYPCVXCFT-UHFFFAOYSA-N
MW421.68 g/mol
LogP2.84
Rot. Bonds3

About 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene

2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene (PubChem CID 2304981) has the molecular formula C8H2ClF6NO6S2 and a molecular weight of 421.68 g/mol. Its IUPAC name is 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
PubChem CID2304981
Molecular FormulaC8H2ClF6NO6S2
Molecular Weight421.68 g/mol
Exact Mass420.89
IUPAC Name2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C8H2ClF6NO6S2/c9-6-4(16(17)18)1-3(23(19,20)7(10,11)12)2-5(6)24(21,22)8(13,14)15/h1-2H
InChIKeyXUGHNMYPCVXCFT-UHFFFAOYSA-N
XLogP2.84
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene (CID 2304981) is 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene?
The InChIKey is XUGHNMYPCVXCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF6NO6S2/c9-6-4(16(17)18)1-3(23(19,20)7(10,11)12)2-5(6)24(21,22)8(13,14)15/h1-2H.
What are the key properties of 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene?
2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene has a molecular weight of 421.68 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 2304981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).