[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

C15H14Cl2O4S — CID 23242292

IUPAC[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2O4S/c1-10-2-5-12(6-3-10)22(19,20)21-9-15(18)11-4-7-13(16)14(17)8-11/h2-8,15,18H,9H2,1H3
InChIKeyLOQAOCOGRDJZOF-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.74
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 23242292) has the molecular formula C15H14Cl2O4S and a molecular weight of 361.25 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID23242292
Molecular FormulaC15H14Cl2O4S
Molecular Weight361.25 g/mol
Exact Mass360.00
IUPAC Name[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2O4S/c1-10-2-5-12(6-3-10)22(19,20)21-9-15(18)11-4-7-13(16)14(17)8-11/h2-8,15,18H,9H2,1H3
InChIKeyLOQAOCOGRDJZOF-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
CID 87185696
[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58273125
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 23242292) is [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is LOQAOCOGRDJZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O4S/c1-10-2-5-12(6-3-10)22(19,20)21-9-15(18)11-4-7-13(16)14(17)8-11/h2-8,15,18H,9H2,1H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 361.25 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23242292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).