1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene

C13H7Cl5O2S — CID 102572500

IUPAC1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene
SMILES[14CH3]S(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H7Cl5O2S/c1-21(19,20)13-5-9(15)7(3-12(13)18)6-2-10(16)11(17)4-8(6)14/h2-5H,1H3/i1+2
InChIKeyRRNFGIXWXHWJLE-NJFSPNSNSA-N
MW406.52 g/mol
LogP6.02
Rot. Bonds2

About 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene

1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene (PubChem CID 102572500) has the molecular formula C13H7Cl5O2S and a molecular weight of 406.52 g/mol. Its IUPAC name is 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene
PubChem CID102572500
Molecular FormulaC13H7Cl5O2S
Molecular Weight406.52 g/mol
Exact Mass403.86
IUPAC Name1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene
SMILES[14CH3]S(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C13H7Cl5O2S/c1-21(19,20)13-5-9(15)7(3-12(13)18)6-2-10(16)11(17)4-8(6)14/h2-5H,1H3/i1+2
InChIKeyRRNFGIXWXHWJLE-NJFSPNSNSA-N
XLogP6.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene?
The IUPAC name of 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene (CID 102572500) is 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene?
The canonical SMILES for 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene is [14CH3]S(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene?
The InChIKey is RRNFGIXWXHWJLE-NJFSPNSNSA-N. The full InChI is InChI=1S/C13H7Cl5O2S/c1-21(19,20)13-5-9(15)7(3-12(13)18)6-2-10(16)11(17)4-8(6)14/h2-5H,1H3/i1+2.
What are the key properties of 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene?
1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene has a molecular weight of 406.52 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-(114C)methylsulfonyl-5-(2,4,5-trichlorophenyl)benzene is sourced from PubChem (CID 102572500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).