1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene

C10H3ClF9NO4S — CID 2909341

IUPAC1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H3ClF9NO4S/c11-5-2-1-4(3-6(5)21(22)23)26(24,25)7(8(12,13)14,9(15,16)17)10(18,19)20/h1-3H
InChIKeyQXMUTRARPSEJJF-UHFFFAOYSA-N
MW439.64 g/mol
LogP4.45
Rot. Bonds3

About 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene

1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene (PubChem CID 2909341) has the molecular formula C10H3ClF9NO4S and a molecular weight of 439.64 g/mol. Its IUPAC name is 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
PubChem CID2909341
Molecular FormulaC10H3ClF9NO4S
Molecular Weight439.64 g/mol
Exact Mass438.93
IUPAC Name1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H3ClF9NO4S/c11-5-2-1-4(3-6(5)21(22)23)26(24,25)7(8(12,13)14,9(15,16)17)10(18,19)20/h1-3H
InChIKeyQXMUTRARPSEJJF-UHFFFAOYSA-N
XLogP4.45
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 54600427
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CID 159793173
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
2-chloro-1-nitro-3,5-bis(trifluoromethylsulfonyl)benzene
CID 2304981
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
CID 158164273
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene?
The IUPAC name of 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene (CID 2909341) is 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene is O=[N+]([O-])c1cc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene?
The InChIKey is QXMUTRARPSEJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF9NO4S/c11-5-2-1-4(3-6(5)21(22)23)26(24,25)7(8(12,13)14,9(15,16)17)10(18,19)20/h1-3H.
What are the key properties of 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene?
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene has a molecular weight of 439.64 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene is sourced from PubChem (CID 2909341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).