[(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O7S — CID 15138002

IUPAC[(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O7S/c1-8-3-5-9(6-4-8)21(16,17)19-7-10-11(14)12(15)13(18-2)20-10/h3-6,10-15H,7H2,1-2H3/t10-,11-,12+,13?/m1/s1
InChIKeyXBVIMOJKPKLGTL-FKJOKYEKSA-N
MW318.35 g/mol
LogP-0.21
Rot. Bonds5

About [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15138002) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID15138002
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name[(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H18O7S/c1-8-3-5-9(6-4-8)21(16,17)19-7-10-11(14)12(15)13(18-2)20-10/h3-6,10-15H,7H2,1-2H3/t10-,11-,12+,13?/m1/s1
InChIKeyXBVIMOJKPKLGTL-FKJOKYEKSA-N
XLogP-0.21
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 15138002) is [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COC1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XBVIMOJKPKLGTL-FKJOKYEKSA-N. The full InChI is InChI=1S/C13H18O7S/c1-8-3-5-9(6-4-8)21(16,17)19-7-10-11(14)12(15)13(18-2)20-10/h3-6,10-15H,7H2,1-2H3/t10-,11-,12+,13?/m1/s1.
What are the key properties of [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 318.35 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15138002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).