[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate

C11H14O5S2 — CID 51411368

IUPAC[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
SMILESC[C@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O5S2/c1-9-7-17(12,13)8-11(9)16-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyAXJILPMRZGFZMR-GXSJLCMTSA-N
MW290.36 g/mol
LogP0.82
Rot. Bonds3

About [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate

[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate (PubChem CID 51411368) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
PubChem CID51411368
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate
SMILESC[C@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O5S2/c1-9-7-17(12,13)8-11(9)16-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyAXJILPMRZGFZMR-GXSJLCMTSA-N
XLogP0.82
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.82
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,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate?
The IUPAC name of [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate (CID 51411368) is [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate.
What is the SMILES notation for [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate?
The canonical SMILES for [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate is C[C@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate?
The InChIKey is AXJILPMRZGFZMR-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-9-7-17(12,13)8-11(9)16-18(14,15)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate?
[(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate has a molecular weight of 290.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-methyl-1,1-dioxothiolan-3-yl] benzenesulfonate is sourced from PubChem (CID 51411368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).