[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C15H20O8S — CID 15478863

IUPAC[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@H]2C2OCCO2)cc1
InChIInChI=1S/C15H20O8S/c1-9-2-4-10(5-3-9)24(18,19)23-13-12(17)11(8-16)22-14(13)15-20-6-7-21-15/h2-5,11-17H,6-8H2,1H3/t11-,12+,13-,14+/m0/s1
InChIKeyQSUHUOSCCJMGLT-RFQIPJPRSA-N
MW360.38 g/mol
LogP-0.44
Rot. Bonds5

About [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 15478863) has the molecular formula C15H20O8S and a molecular weight of 360.38 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID15478863
Molecular FormulaC15H20O8S
Molecular Weight360.38 g/mol
Exact Mass360.09
IUPAC Name[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@H]2C2OCCO2)cc1
InChIInChI=1S/C15H20O8S/c1-9-2-4-10(5-3-9)24(18,19)23-13-12(17)11(8-16)22-14(13)15-20-6-7-21-15/h2-5,11-17H,6-8H2,1H3/t11-,12+,13-,14+/m0/s1
InChIKeyQSUHUOSCCJMGLT-RFQIPJPRSA-N
XLogP-0.44
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
[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
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
1,6-Anhydro-3,4-O-isopropylidene-2-tosyl-B-D-galactopyranose
CID 22216897
[4,5,6-Triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 230399

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 15478863) is [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)[C@H](CO)O[C@H]2C2OCCO2)cc1.
What is the InChIKey of [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is QSUHUOSCCJMGLT-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H20O8S/c1-9-2-4-10(5-3-9)24(18,19)23-13-12(17)11(8-16)22-14(13)15-20-6-7-21-15/h2-5,11-17H,6-8H2,1H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 360.38 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2-(1,3-dioxolan-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15478863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).