[(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate

C11H12O5S — CID 86607006

IUPAC[(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCOC2=O)cc1
InChIInChI=1S/C11H12O5S/c1-8-2-4-9(5-3-8)17(13,14)16-10-6-7-15-11(10)12/h2-5,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyNGOZFCOGOBDWSH-SNVBAGLBSA-N
MW256.28 g/mol
LogP1.02
Rot. Bonds3

About [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate

[(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 86607006) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID86607006
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name[(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCOC2=O)cc1
InChIInChI=1S/C11H12O5S/c1-8-2-4-9(5-3-8)17(13,14)16-10-6-7-15-11(10)12/h2-5,10H,6-7H2,1H3/t10-/m1/s1
InChIKeyNGOZFCOGOBDWSH-SNVBAGLBSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.02
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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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
tert-Butyl 1-(Tosyloxy)-3,6,9,12-tetraoxapentadecan-15-oate
CID 60146227
2-[(4-Methylphenyl)sulfonylamino]acetic acid (2-oxo-3-oxolanyl) ester
CID 2998216
[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
CID 5383654
Ethyl (2S)-2-(((4-methylphenyl)sulfonyl)oxy)propanoate
CID 11043905
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate (CID 86607006) is [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCOC2=O)cc1.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is NGOZFCOGOBDWSH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12O5S/c1-8-2-4-9(5-3-8)17(13,14)16-10-6-7-15-11(10)12/h2-5,10H,6-7H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate?
[(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 256.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86607006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).