[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate

C9H10Cl2O3S — CID 122699915

IUPAC[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H10Cl2O3S/c1-6(14-15(2,12)13)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3/t6-/m1/s1
InChIKeyGFDHTVYRZUQVAX-ZCFIWIBFSA-N
MW269.15 g/mol
LogP3.03
Rot. Bonds3

About [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate

[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate (PubChem CID 122699915) has the molecular formula C9H10Cl2O3S and a molecular weight of 269.15 g/mol. Its IUPAC name is [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate
PubChem CID122699915
Molecular FormulaC9H10Cl2O3S
Molecular Weight269.15 g/mol
Exact Mass267.97
IUPAC Name[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H10Cl2O3S/c1-6(14-15(2,12)13)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3/t6-/m1/s1
InChIKeyGFDHTVYRZUQVAX-ZCFIWIBFSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate (CID 122699915) is [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate is C[C@@H](OS(C)(=O)=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate?
The InChIKey is GFDHTVYRZUQVAX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10Cl2O3S/c1-6(14-15(2,12)13)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3/t6-/m1/s1.
What are the key properties of [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate?
[(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate has a molecular weight of 269.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3,5-dichlorophenyl)ethyl] methanesulfonate is sourced from PubChem (CID 122699915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).