[(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate

C20H24O7S2 — CID 12948928

IUPAC[(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C20H24O7S2/c1-15-3-9-19(10-4-15)28(21,22)25-13-17-7-8-18(27-17)14-26-29(23,24)20-11-5-16(2)6-12-20/h3-6,9-12,17-18H,7-8,13-14H2,1-2H3/t17-,18+
InChIKeyNGPYZQVKGHLXAL-HDICACEKSA-N
MW440.54 g/mol
LogP2.96
Rot. Bonds8

About [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 12948928) has the molecular formula C20H24O7S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID12948928
Molecular FormulaC20H24O7S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name[(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C20H24O7S2/c1-15-3-9-19(10-4-15)28(21,22)25-13-17-7-8-18(27-17)14-26-29(23,24)20-11-5-16(2)6-12-20/h3-6,9-12,17-18H,7-8,13-14H2,1-2H3/t17-,18+
InChIKeyNGPYZQVKGHLXAL-HDICACEKSA-N
XLogP2.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 12948928) is [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is NGPYZQVKGHLXAL-HDICACEKSA-N. The full InChI is InChI=1S/C20H24O7S2/c1-15-3-9-19(10-4-15)28(21,22)25-13-17-7-8-18(27-17)14-26-29(23,24)20-11-5-16(2)6-12-20/h3-6,9-12,17-18H,7-8,13-14H2,1-2H3/t17-,18+.
What are the key properties of [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 440.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12948928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).