[(3R)-thiolan-3-yl] 4-methylbenzenesulfonate

C11H14O3S2 — CID 11777291

IUPAC[(3R)-thiolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCSC2)cc1
InChIInChI=1S/C11H14O3S2/c1-9-2-4-11(5-3-9)16(12,13)14-10-6-7-15-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyAEFDFEJGVXDJEB-SNVBAGLBSA-N
MW258.36 g/mol
LogP2.21
Rot. Bonds3

About [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate

[(3R)-thiolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 11777291) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-thiolan-3-yl] 4-methylbenzenesulfonate
PubChem CID11777291
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name[(3R)-thiolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCSC2)cc1
InChIInChI=1S/C11H14O3S2/c1-9-2-4-11(5-3-9)16(12,13)14-10-6-7-15-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1
InChIKeyAEFDFEJGVXDJEB-SNVBAGLBSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate (CID 11777291) is [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCSC2)cc1.
What is the InChIKey of [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is AEFDFEJGVXDJEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-9-2-4-11(5-3-9)16(12,13)14-10-6-7-15-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate?
[(3R)-thiolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 258.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-thiolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11777291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).