(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate

C14H9Cl3O3S — CID 22886382

IUPAC(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C14H9Cl3O3S/c1-2-9-3-5-11(6-4-9)21(18,19)20-14-12(16)7-10(15)8-13(14)17/h2-8H,1H2
InChIKeyOJPYOMCZMPCJQK-UHFFFAOYSA-N
MW363.65 g/mol
LogP5.06
Rot. Bonds4

About (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate

(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate (PubChem CID 22886382) has the molecular formula C14H9Cl3O3S and a molecular weight of 363.65 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
PubChem CID22886382
Molecular FormulaC14H9Cl3O3S
Molecular Weight363.65 g/mol
Exact Mass361.93
IUPAC Name(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C14H9Cl3O3S/c1-2-9-3-5-11(6-4-9)21(18,19)20-14-12(16)7-10(15)8-13(14)17/h2-8H,1H2
InChIKeyOJPYOMCZMPCJQK-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dichloro-4-(phenyliminomethyl)phenyl] 4-chlorobenzenesulfonate
CID 126217888
[2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126076865
sodium;hydride;phenyl 4-ethenylbenzenesulfonate
CID 174943153
[2,6-dichloro-4-(phenyliminomethyl)phenyl] benzenesulfonate
CID 126219487
ethenylsulfonyl 4-ethenylbenzenesulfonate
CID 57074743
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
[2,6-dichloro-4-[(4-nitrophenyl)iminomethyl]phenyl] benzenesulfonate
CID 126072907
4-(4-ethenylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 176866025
(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
CID 4770033
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate (CID 22886382) is (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate?
The InChIKey is OJPYOMCZMPCJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O3S/c1-2-9-3-5-11(6-4-9)21(18,19)20-14-12(16)7-10(15)8-13(14)17/h2-8H,1H2.
What are the key properties of (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate?
(2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate has a molecular weight of 363.65 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-ethenylbenzenesulfonate is sourced from PubChem (CID 22886382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).