1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene

C8H4F5NO3S — CID 171061621

IUPAC1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(SOC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C8H4F5NO3S/c9-7(10,11)8(12,13)17-18-6-3-1-5(2-4-6)14(15)16/h1-4H
InChIKeyYBFPGSNDVODNHG-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.77
Rot. Bonds4

About 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene

1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene (PubChem CID 171061621) has the molecular formula C8H4F5NO3S and a molecular weight of 289.18 g/mol. Its IUPAC name is 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
PubChem CID171061621
Molecular FormulaC8H4F5NO3S
Molecular Weight289.18 g/mol
Exact Mass288.98
IUPAC Name1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(SOC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C8H4F5NO3S/c9-7(10,11)8(12,13)17-18-6-3-1-5(2-4-6)14(15)16/h1-4H
InChIKeyYBFPGSNDVODNHG-UHFFFAOYSA-N
XLogP3.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.77
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(trifluoromethoxysulfanyl)benzene
CID 21203462
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene
CID 175344107
2-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
1-nitro-4-pentoxysulfanylbenzene
CID 86164010
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene?
The IUPAC name of 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene (CID 171061621) is 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene.
What is the SMILES notation for 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene?
The canonical SMILES for 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene is O=[N+]([O-])c1ccc(SOC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene?
The InChIKey is YBFPGSNDVODNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO3S/c9-7(10,11)8(12,13)17-18-6-3-1-5(2-4-6)14(15)16/h1-4H.
What are the key properties of 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene?
1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene has a molecular weight of 289.18 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene is sourced from PubChem (CID 171061621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).