(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate

C14H11Cl3O3S — CID 171326023

IUPAC(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl3O3S/c1-8-3-4-9(2)13(5-8)20-21(18,19)14-7-11(16)10(15)6-12(14)17/h3-7H,1-2H3
InChIKeyNSGKZCNQYKLATF-UHFFFAOYSA-N
MW365.67 g/mol
LogP5.03
Rot. Bonds3

About (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate

(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate (PubChem CID 171326023) has the molecular formula C14H11Cl3O3S and a molecular weight of 365.67 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate
PubChem CID171326023
Molecular FormulaC14H11Cl3O3S
Molecular Weight365.67 g/mol
Exact Mass363.95
IUPAC Name(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl3O3S/c1-8-3-4-9(2)13(5-8)20-21(18,19)14-7-11(16)10(15)6-12(14)17/h3-7H,1-2H3
InChIKeyNSGKZCNQYKLATF-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.67
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128
(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35292429
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
3-chloro-4-(2,5-dimethylphenoxy)benzenesulfonamide
CID 61373514
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
2,4,5-trichloro-N-[2-(difluoromethoxy)-5-methylphenyl]benzenesulfonamide
CID 19684098

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate?
The IUPAC name of (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate (CID 171326023) is (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate.
What is the SMILES notation for (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate?
The canonical SMILES for (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate is Cc1ccc(C)c(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate?
The InChIKey is NSGKZCNQYKLATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3O3S/c1-8-3-4-9(2)13(5-8)20-21(18,19)14-7-11(16)10(15)6-12(14)17/h3-7H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate?
(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate has a molecular weight of 365.67 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate is sourced from PubChem (CID 171326023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).