1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene

C12H4F5NO2S — CID 4829641

IUPAC1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO2S/c13-7-8(14)10(16)12(11(17)9(7)15)21-6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyIQMFORSKNCMPBZ-UHFFFAOYSA-N
MW321.23 g/mol
LogP4.44
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene

1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene (PubChem CID 4829641) has the molecular formula C12H4F5NO2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
PubChem CID4829641
Molecular FormulaC12H4F5NO2S
Molecular Weight321.23 g/mol
Exact Mass320.99
IUPAC Name1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C12H4F5NO2S/c13-7-8(14)10(16)12(11(17)9(7)15)21-6-3-1-5(2-4-6)18(19)20/h1-4H
InChIKeyIQMFORSKNCMPBZ-UHFFFAOYSA-N
XLogP4.44
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
4,6-dimethoxy-5-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 4963058
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene (CID 4829641) is 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is IQMFORSKNCMPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F5NO2S/c13-7-8(14)10(16)12(11(17)9(7)15)21-6-3-1-5(2-4-6)18(19)20/h1-4H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene?
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 321.23 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 4829641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).