(Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate

C9H6Cl3O3S- — CID 134087288

IUPAC(Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate
SMILESCS(=O)(=O)/C=C(\[O-])c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl3O3S/c1-16(14,15)4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,13H,1H3/p-1/b9-4-
InChIKeyQOLUOCYJUWAFTB-WTKPLQERSA-M
MW300.57 g/mol
LogP2.35
Rot. Bonds2

About (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate

(Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate (PubChem CID 134087288) has the molecular formula C9H6Cl3O3S- and a molecular weight of 300.57 g/mol. Its IUPAC name is (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate.

Molecular Properties

Compound Name(Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate
PubChem CID134087288
Molecular FormulaC9H6Cl3O3S-
Molecular Weight300.57 g/mol
Exact Mass298.91
IUPAC Name(Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate
SMILESCS(=O)(=O)/C=C(\[O-])c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H7Cl3O3S/c1-16(14,15)4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,13H,1H3/p-1/b9-4-
InChIKeyQOLUOCYJUWAFTB-WTKPLQERSA-M
XLogP2.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
N-tert-butyl-2,4-dichloro-5-sulfamoylbenzamide
CID 60699230
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
2-chloro-5-prop-1-enylterephthalic acid
CID 172799910
(Z)-2-(3,5-dichlorophenyl)sulfonyl-1-phenylethenolate
CID 134119880
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597
2,5-dichlorobenzene-1,4-dicarbohydrazide
CID 124926031
[2,5-dichloro-4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 3101530
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
4-(amino-ethylidene-oxo-λ6-sulfanyl)-2-chlorobenzoic acid
CID 123199983

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate?
The IUPAC name of (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate (CID 134087288) is (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate.
What is the SMILES notation for (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate?
The canonical SMILES for (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate is CS(=O)(=O)/C=C(\[O-])c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate?
The InChIKey is QOLUOCYJUWAFTB-WTKPLQERSA-M. The full InChI is InChI=1S/C9H7Cl3O3S/c1-16(14,15)4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,13H,1H3/p-1/b9-4-.
What are the key properties of (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate?
(Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate has a molecular weight of 300.57 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylsulfonyl-1-(2,4,5-trichlorophenyl)ethenolate is sourced from PubChem (CID 134087288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).