1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene

C13H8F2N2O4S2 — CID 12670654

IUPAC1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SC(F)(F)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H8F2N2O4S2/c14-13(15,22-11-5-1-9(2-6-11)16(18)19)23-12-7-3-10(4-8-12)17(20)21/h1-8H
InChIKeyFQASPTAVCAJUCD-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.94
Rot. Bonds6

About 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene

1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene (PubChem CID 12670654) has the molecular formula C13H8F2N2O4S2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
PubChem CID12670654
Molecular FormulaC13H8F2N2O4S2
Molecular Weight358.35 g/mol
Exact Mass357.99
IUPAC Name1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SC(F)(F)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H8F2N2O4S2/c14-13(15,22-11-5-1-9(2-6-11)16(18)19)23-12-7-3-10(4-8-12)17(20)21/h1-8H
InChIKeyFQASPTAVCAJUCD-UHFFFAOYSA-N
XLogP4.94
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-nitro-4-(trifluoromethoxysulfanyl)benzene
CID 21203462
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
CID 171061621
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
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-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
1-nitro-4-prop-1-en-2-ylsulfanylbenzene
CID 57106376

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene?
The IUPAC name of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene (CID 12670654) is 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene?
The canonical SMILES for 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(SC(F)(F)Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene?
The InChIKey is FQASPTAVCAJUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4S2/c14-13(15,22-11-5-1-9(2-6-11)16(18)19)23-12-7-3-10(4-8-12)17(20)21/h1-8H.
What are the key properties of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene?
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene has a molecular weight of 358.35 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene is sourced from PubChem (CID 12670654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).