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

C13H7ClF3NO4S — CID 2797358

IUPAC1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H7ClF3NO4S/c14-9-2-4-10(5-3-9)23(21,22)12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H
InChIKeyZNNXTHUWLFOGRX-UHFFFAOYSA-N
MW365.72 g/mol
LogP4.10
Rot. Bonds3

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

1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2797358) has the molecular formula C13H7ClF3NO4S and a molecular weight of 365.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2797358
Molecular FormulaC13H7ClF3NO4S
Molecular Weight365.72 g/mol
Exact Mass364.97
IUPAC Name1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H7ClF3NO4S/c14-9-2-4-10(5-3-9)23(21,22)12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H
InChIKeyZNNXTHUWLFOGRX-UHFFFAOYSA-N
XLogP4.10
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 54.10
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'}

Analyze 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((2,4-Dichloro-5-methylphenyl)sulfonyl)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2799606
1-Benzenesulfonyl-4-chloro-2-nitro-benzene
CID 291461
4-Chlorophenyl 4-nitrobenzyl sulfone
CID 2817795
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
2-(2,4-Dichlorophenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589119
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
2-Nitrophenyl 4-chlorophenyl sulfone
CID 257545
US9663460, Example 47
CID 57378873
US9663460, Example 46
CID 57378874
US9663460, Example 51
CID 57378878
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
Benzene, 1-[(4-chlorophenyl)thio]-2-nitro-4-(trifluoromethyl)-
CID 721947

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene (CID 2797358) is 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is ZNNXTHUWLFOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO4S/c14-9-2-4-10(5-3-9)23(21,22)12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene?
1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 365.72 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2797358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).