[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate

C12H11ClO6S — CID 2502939

IUPAC[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCOC2=O)c1
InChIInChI=1S/C12H11ClO6S/c1-20(16,17)7-2-3-9(13)8(6-7)11(14)19-10-4-5-18-12(10)15/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyCYQKPCWEAAJMQN-JTQLQIEISA-N
MW318.73 g/mol
LogP1.22
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate

[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502939) has the molecular formula C12H11ClO6S and a molecular weight of 318.73 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502939
Molecular FormulaC12H11ClO6S
Molecular Weight318.73 g/mol
Exact Mass318.00
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCOC2=O)c1
InChIInChI=1S/C12H11ClO6S/c1-20(16,17)7-2-3-9(13)8(6-7)11(14)19-10-4-5-18-12(10)15/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1
InChIKeyCYQKPCWEAAJMQN-JTQLQIEISA-N
XLogP1.22
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate (CID 2502939) is [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCOC2=O)c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is CYQKPCWEAAJMQN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11ClO6S/c1-20(16,17)7-2-3-9(13)8(6-7)11(14)19-10-4-5-18-12(10)15/h2-3,6,10H,4-5H2,1H3/t10-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate?
[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 318.73 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).