[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate

C10H9ClO5S — CID 87432439

IUPAC[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate
SMILESO=C1OCC[C@@H]1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO5S/c11-7-1-3-8(4-2-7)17(13,14)16-9-5-6-15-10(9)12/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyHUTFZURPZNEMBM-VIFPVBQESA-N
MW276.70 g/mol
LogP1.36
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate

[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate (PubChem CID 87432439) has the molecular formula C10H9ClO5S and a molecular weight of 276.70 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate
PubChem CID87432439
Molecular FormulaC10H9ClO5S
Molecular Weight276.70 g/mol
Exact Mass275.99
IUPAC Name[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate
SMILESO=C1OCC[C@@H]1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO5S/c11-7-1-3-8(4-2-7)17(13,14)16-9-5-6-15-10(9)12/h1-4,9H,5-6H2/t9-/m0/s1
InChIKeyHUTFZURPZNEMBM-VIFPVBQESA-N
XLogP1.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate (CID 87432439) is [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate is O=C1OCC[C@@H]1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate?
The InChIKey is HUTFZURPZNEMBM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9ClO5S/c11-7-1-3-8(4-2-7)17(13,14)16-9-5-6-15-10(9)12/h1-4,9H,5-6H2/t9-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate?
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate has a molecular weight of 276.70 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 87432439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).