[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate

C13H16O6S — CID 127044837

IUPAC[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC[C@@H]3OCO[C@@H]32)cc1
InChIInChI=1S/C13H16O6S/c1-9-2-4-10(5-3-9)20(14,15)19-7-12-13-11(6-16-12)17-8-18-13/h2-5,11-13H,6-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyFHLYURXHPJPXBB-XQQFMLRXSA-N
MW300.33 g/mol
LogP0.84
Rot. Bonds4

About [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate

[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 127044837) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID127044837
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC[C@@H]3OCO[C@@H]32)cc1
InChIInChI=1S/C13H16O6S/c1-9-2-4-10(5-3-9)20(14,15)19-7-12-13-11(6-16-12)17-8-18-13/h2-5,11-13H,6-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyFHLYURXHPJPXBB-XQQFMLRXSA-N
XLogP0.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate (CID 127044837) is [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC[C@@H]3OCO[C@@H]32)cc1.
What is the InChIKey of [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is FHLYURXHPJPXBB-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16O6S/c1-9-2-4-10(5-3-9)20(14,15)19-7-12-13-11(6-16-12)17-8-18-13/h2-5,11-13H,6-8H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate?
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 300.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 127044837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).