4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene

C14H10F3NO4S2 — CID 7778861

IUPAC4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCS(=O)(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3NO4S2/c1-24(21,22)11-5-6-13(12(8-11)18(19)20)23-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3
InChIKeyCJKIQUJAIJDATQ-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.17
Rot. Bonds4

About 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene

4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 7778861) has the molecular formula C14H10F3NO4S2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID7778861
Molecular FormulaC14H10F3NO4S2
Molecular Weight377.37 g/mol
Exact Mass377.00
IUPAC Name4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESCS(=O)(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3NO4S2/c1-24(21,22)11-5-6-13(12(8-11)18(19)20)23-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3
InChIKeyCJKIQUJAIJDATQ-UHFFFAOYSA-N
XLogP4.17
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
2-(4-methylsulfonyl-2-nitrophenyl)sulfanylphenol
CID 62028778
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
4-methylsulfonyl-2-nitro-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]aniline
CID 133286596
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
CID 732959
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
CID 42948748
1-methyl-4-(3-nitro-4-phenylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 9279159
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene (CID 7778861) is 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene is CS(=O)(=O)c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is CJKIQUJAIJDATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S2/c1-24(21,22)11-5-6-13(12(8-11)18(19)20)23-10-4-2-3-9(7-10)14(15,16)17/h2-8H,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene?
4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 377.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-1-[3-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 7778861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).