1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene

C14H8Cl2F3NO4S — CID 2799609

IUPAC1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
SMILESCc1cc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2F3NO4S/c1-7-4-13(10(16)6-9(7)15)25(23,24)12-3-2-8(14(17,18)19)5-11(12)20(21)22/h2-6H,1H3
InChIKeyIQPFZKDZRHIIMS-UHFFFAOYSA-N
MW414.19 g/mol
LogP5.06
Rot. Bonds3

About 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene

1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene (PubChem CID 2799609) has the molecular formula C14H8Cl2F3NO4S and a molecular weight of 414.19 g/mol. Its IUPAC name is 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
PubChem CID2799609
Molecular FormulaC14H8Cl2F3NO4S
Molecular Weight414.19 g/mol
Exact Mass412.95
IUPAC Name1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
SMILESCc1cc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2F3NO4S/c1-7-4-13(10(16)6-9(7)15)25(23,24)12-3-2-8(14(17,18)19)5-11(12)20(21)22/h2-6H,1H3
InChIKeyIQPFZKDZRHIIMS-UHFFFAOYSA-N
XLogP5.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.19
LogP ≤ 55.06
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 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene 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

4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpyrimidine
CID 134100715
4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-nitrobenzoic acid
CID 2794568
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
N-(7-chloroquinolin-8-yl)-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 162590752
magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)
CID 102504082
2-(2,4-dichloro-5-methylphenyl)sulfonyl-5-nitropyridine
CID 2799605
(2S)-2-amino-N-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylpropanamide
CID 143175710
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
(2S,3R)-3-hydroxy-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 102251134
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene?
The IUPAC name of 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene (CID 2799609) is 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene.
What is the SMILES notation for 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene?
The canonical SMILES for 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene is Cc1cc(S(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene?
The InChIKey is IQPFZKDZRHIIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3NO4S/c1-7-4-13(10(16)6-9(7)15)25(23,24)12-3-2-8(14(17,18)19)5-11(12)20(21)22/h2-6H,1H3.
What are the key properties of 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene?
1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene has a molecular weight of 414.19 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene is sourced from PubChem (CID 2799609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).