methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate

C13H18O6S — CID 118453613

IUPACmethyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@H]1CO[C@@H](CO)CO1
InChIInChI=1S/C13H18O6S/c1-9-3-4-13(20(15,16)17-2)11(5-9)12-8-18-10(6-14)7-19-12/h3-5,10,12,14H,6-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyJRJYXZBYGOCAST-CMPLNLGQSA-N
MW302.35 g/mol
LogP0.78
Rot. Bonds4

About methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate

methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate (PubChem CID 118453613) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
PubChem CID118453613
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Namemethyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@H]1CO[C@@H](CO)CO1
InChIInChI=1S/C13H18O6S/c1-9-3-4-13(20(15,16)17-2)11(5-9)12-8-18-10(6-14)7-19-12/h3-5,10,12,14H,6-8H2,1-2H3/t10-,12+/m0/s1
InChIKeyJRJYXZBYGOCAST-CMPLNLGQSA-N
XLogP0.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate with MolForge

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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
CID 87407173
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
CID 175552480
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
CID 175699339
methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90736389
methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
CID 87090994
methyl 2-(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)-4-methylbenzenesulfonate
CID 90894661
methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 87697177
methyl 2-[5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91155411
methyl 2-[5-fluoro-7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90772949
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate (CID 118453613) is methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1[C@H]1CO[C@@H](CO)CO1.
What is the InChIKey of methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate?
The InChIKey is JRJYXZBYGOCAST-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H18O6S/c1-9-3-4-13(20(15,16)17-2)11(5-9)12-8-18-10(6-14)7-19-12/h3-5,10,12,14H,6-8H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate?
methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate has a molecular weight of 302.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 118453613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).