4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate

C20H24O8S2 — CID 86746898

IUPAC4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C13H16O5S.C7H8O3S/c1-9-3-5-11(6-4-9)19(15,16)17-8-12-10(2)7-13(14)18-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,10,12H,7-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12+;/m0./s1
InChIKeyUBCORNLYOMIQPX-XOZOLZJESA-N
MW456.54 g/mol
LogP2.89
Rot. Bonds5

About 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate

4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86746898) has the molecular formula C20H24O8S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86746898
Molecular FormulaC20H24O8S2
Molecular Weight456.54 g/mol
Exact Mass456.09
IUPAC Name4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C13H16O5S.C7H8O3S/c1-9-3-5-11(6-4-9)19(15,16)17-8-12-10(2)7-13(14)18-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,10,12H,7-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12+;/m0./s1
InChIKeyUBCORNLYOMIQPX-XOZOLZJESA-N
XLogP2.89
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 86746898) is 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)C[C@@H]2C)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UBCORNLYOMIQPX-XOZOLZJESA-N. The full InChI is InChI=1S/C13H16O5S.C7H8O3S/c1-9-3-5-11(6-4-9)19(15,16)17-8-12-10(2)7-13(14)18-12;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,10,12H,7-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/t10-,12+;/m0./s1.
What are the key properties of 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate?
4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 456.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;[(2S,3S)-3-methyl-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86746898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).