methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol

C9H11Cl3O4S — CID 88714036

IUPACmethanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol
SMILESCS(=O)(=O)O.OCCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl3O.CH4O3S/c9-5-3-7(10)6(1-2-12)8(11)4-5;1-5(2,3)4/h3-4,12H,1-2H2;1H3,(H,2,3,4)
InChIKeyWKUARMOPBYTDGA-UHFFFAOYSA-N
MW321.61 g/mol
LogP2.69
Rot. Bonds2

About methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol

methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol (PubChem CID 88714036) has the molecular formula C9H11Cl3O4S and a molecular weight of 321.61 g/mol. Its IUPAC name is methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol.

Molecular Properties

Compound Namemethanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol
PubChem CID88714036
Molecular FormulaC9H11Cl3O4S
Molecular Weight321.61 g/mol
Exact Mass319.94
IUPAC Namemethanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol
SMILESCS(=O)(=O)O.OCCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl3O.CH4O3S/c9-5-3-7(10)6(1-2-12)8(11)4-5;1-5(2,3)4/h3-4,12H,1-2H2;1H3,(H,2,3,4)
InChIKeyWKUARMOPBYTDGA-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-[(2,4-dichloro-6-sulfophenyl)methyl]benzenesulfonic acid
CID 123208579
N-methyl-4-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350377
2,4,6-trichloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43501855
2-(2,4-dichlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 134938574
3,5-dichloro-4-dodecylbenzenesulfonic acid
CID 87360168
N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350340
2,4,6-trichloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616458
3,5-dichloro-4-octylbenzenesulfonic acid
CID 87360895
sulfurochloridic acid;1,3,5-trichlorobenzene
CID 88739685
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
methyl 2-[(2,4,6-trichlorophenyl)sulfonylamino]acetate
CID 43624222
2-(2,4-dichlorophenyl)pentan-1-ol;methanesulfonic acid
CID 88843036

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol?
The IUPAC name of methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol (CID 88714036) is methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol.
What is the SMILES notation for methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol?
The canonical SMILES for methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol is CS(=O)(=O)O.OCCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol?
The InChIKey is WKUARMOPBYTDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O.CH4O3S/c9-5-3-7(10)6(1-2-12)8(11)4-5;1-5(2,3)4/h3-4,12H,1-2H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol?
methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol has a molecular weight of 321.61 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-(2,4,6-trichlorophenyl)ethanol is sourced from PubChem (CID 88714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).