[2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate

C10H13ClO6S2 — CID 135056231

IUPAC[2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C10H13ClO6S2/c1-18(12,13)16-7-10(17-19(2,14)15)8-5-3-4-6-9(8)11/h3-6,10H,7H2,1-2H3
InChIKeyDJPPLHWFHJFSDQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.33
Rot. Bonds6

About [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate

[2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate (PubChem CID 135056231) has the molecular formula C10H13ClO6S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate
PubChem CID135056231
Molecular FormulaC10H13ClO6S2
Molecular Weight328.80 g/mol
Exact Mass327.98
IUPAC Name[2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OS(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C10H13ClO6S2/c1-18(12,13)16-7-10(17-19(2,14)15)8-5-3-4-6-9(8)11/h3-6,10H,7H2,1-2H3
InChIKeyDJPPLHWFHJFSDQ-UHFFFAOYSA-N
XLogP1.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-Dichloro-3-fluorophenyl)ethyl methanesulfonate
CID 58532496
Benzenemethanol, 4-chloro-alpha-((((1,1-dimethylethyl)dimethylsilyl)oxy)methyl)-3-fluoro-, 1-methanesulfonate, (alphaR)-
CID 71726881
4-Chlorobenzyl methanesulfonate
CID 10889455
(r)-2-(4-Chlorophenyl)-2-hydroxyethyl methanesulfonate
CID 87403220
(2,4-Dichlorophenyl)methyl methanesulfonate
CID 112694556
Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, 1-methanesulfonate
CID 121404038
[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate
CID 122699915
(2-Chloro-4-fluorophenyl)methyl methanesulfonate
CID 15438578
[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl] methanesulfonate
CID 16656028
(2-Chlorophenyl)methyl trifluoromethanesulfonate
CID 21585232
2-Chloro-1-((methanesulfonyloxy)methyl)-4-(trifluoromethyl)benzene
CID 22388116
2-[(2-Chlorophenyl)-(4-fluorophenyl)methoxy]ethyl methanesulfonate
CID 54558958

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate?
The IUPAC name of [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate (CID 135056231) is [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate?
The canonical SMILES for [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate is CS(=O)(=O)OCC(OS(C)(=O)=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate?
The InChIKey is DJPPLHWFHJFSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO6S2/c1-18(12,13)16-7-10(17-19(2,14)15)8-5-3-4-6-9(8)11/h3-6,10H,7H2,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate?
[2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate has a molecular weight of 328.80 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-methylsulfonyloxyethyl] methanesulfonate is sourced from PubChem (CID 135056231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).