[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C14H20O5S — CID 13195562

IUPAC[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2C)cc1
InChIInChI=1S/C14H20O5S/c1-10-5-7-12(8-6-10)20(15,16)17-9-13-11(2)18-14(3,4)19-13/h5-8,11,13H,9H2,1-4H3/t11-,13-/m0/s1
InChIKeyURJNPCRTQLXDBY-AAEUAGOBSA-N
MW300.38 g/mol
LogP2.24
Rot. Bonds4

About [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 13195562) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID13195562
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2C)cc1
InChIInChI=1S/C14H20O5S/c1-10-5-7-12(8-6-10)20(15,16)17-9-13-11(2)18-14(3,4)19-13/h5-8,11,13H,9H2,1-4H3/t11-,13-/m0/s1
InChIKeyURJNPCRTQLXDBY-AAEUAGOBSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.24
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 [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 13195562) is [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2C)cc1.
What is the InChIKey of [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is URJNPCRTQLXDBY-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20O5S/c1-10-5-7-12(8-6-10)20(15,16)17-9-13-11(2)18-14(3,4)19-13/h5-8,11,13H,9H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 300.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13195562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).