methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate

C14H20O5S — CID 87407173

IUPACmethyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1COC(C)(C)OC1
InChIInChI=1S/C14H20O5S/c1-10-5-6-13(20(15,16)17-4)12(7-10)11-8-18-14(2,3)19-9-11/h5-7,11H,8-9H2,1-4H3
InChIKeyGAXJOBCHILDWGH-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.20
Rot. Bonds3

About methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate

methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate (PubChem CID 87407173) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
PubChem CID87407173
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1COC(C)(C)OC1
InChIInChI=1S/C14H20O5S/c1-10-5-6-13(20(15,16)17-4)12(7-10)11-8-18-14(2,3)19-9-11/h5-7,11H,8-9H2,1-4H3
InChIKeyGAXJOBCHILDWGH-UHFFFAOYSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
CID 175552480
methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
CID 175699339
methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
CID 118453613
methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
CID 118560250
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate
CID 19049213
methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
CID 118354888
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
ethyl 2-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonate
CID 87922011
methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90736389
2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
CID 175731877

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate (CID 87407173) is methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1COC(C)(C)OC1.
What is the InChIKey of methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate?
The InChIKey is GAXJOBCHILDWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-10-5-6-13(20(15,16)17-4)12(7-10)11-8-18-14(2,3)19-9-11/h5-7,11H,8-9H2,1-4H3.
What are the key properties of methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate?
methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate has a molecular weight of 300.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate is sourced from PubChem (CID 87407173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).