1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene

C14H10F3NO4S — CID 2819983

IUPAC1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO4S/c1-9-2-5-11(6-3-9)23(21,22)13-7-4-10(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyHXPDJPMIFPTJCP-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.75
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene

1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2819983) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2819983
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO4S/c1-9-2-5-11(6-3-9)23(21,22)13-7-4-10(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyHXPDJPMIFPTJCP-UHFFFAOYSA-N
XLogP3.75
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.75
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

Disulfide, bis(2-nitro-4-(trifluoromethyl)phenyl)
CID 13336
2-Nitrophenyl phenyl sulfone
CID 64984
Bis(2-nitrophenyl)sulfone
CID 365388
Bis(4-methyl-2-nitrophenyl) disulfide
CID 98670
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
1-Benzylsulfonyl-2,4-dinitro-benzene
CID 275685
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
p-((p-Nitrophenyl)thio)toluene
CID 89869
1-Methyl-4-[(4-nitrophenyl)sulfonyl]benzene
CID 363134
1-Nitro-4-[(phenylsulfonyl)methyl]benzene
CID 363891
2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 2775780

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene (CID 2819983) is 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene is Cc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is HXPDJPMIFPTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c1-9-2-5-11(6-3-9)23(21,22)13-7-4-10(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 345.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2819983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).