[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate

C13H18O5S — CID 14313288

IUPAC[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O)[C@H](C)O2)cc1
InChIInChI=1S/C13H18O5S/c1-9-3-5-12(6-4-9)19(15,16)17-8-11-7-13(14)10(2)18-11/h3-6,10-11,13-14H,7-8H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyZQYOKEWHSHUDHH-GMXVVIOVSA-N
MW286.35 g/mol
LogP1.24
Rot. Bonds4

About [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 14313288) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID14313288
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O)[C@H](C)O2)cc1
InChIInChI=1S/C13H18O5S/c1-9-3-5-12(6-4-9)19(15,16)17-8-11-7-13(14)10(2)18-11/h3-6,10-11,13-14H,7-8H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyZQYOKEWHSHUDHH-GMXVVIOVSA-N
XLogP1.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
sn-Glyceryl 1-p-toluenesulfonate
CID 11413915
2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 13456094
2-(2-Hydroxyethoxy)Ethyl 4-Methylbenzenesulfonate
CID 11253971
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
(3R,3aS,6R,6aS)-Hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-methylbenzenesulfonate)
CID 268061
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 14313288) is [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](O)[C@H](C)O2)cc1.
What is the InChIKey of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is ZQYOKEWHSHUDHH-GMXVVIOVSA-N. The full InChI is InChI=1S/C13H18O5S/c1-9-3-5-12(6-4-9)19(15,16)17-8-11-7-13(14)10(2)18-11/h3-6,10-11,13-14H,7-8H2,1-2H3/t10-,11-,13+/m0/s1.
What are the key properties of [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14313288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).