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

C14H20O5S — CID 14893699

IUPAC(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C14H20O5S/c1-11-4-6-13(7-5-11)20(15,16)19-10-12-8-17-14(2,3)18-9-12/h4-7,12H,8-10H2,1-3H3
InChIKeyPTLZUYYTWMVUEN-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.10
Rot. Bonds4

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

(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 14893699) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID14893699
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(C)(C)OC2)cc1
InChIInChI=1S/C14H20O5S/c1-11-4-6-13(7-5-11)20(15,16)19-10-12-8-17-14(2,3)18-9-12/h4-7,12H,8-10H2,1-3H3
InChIKeyPTLZUYYTWMVUEN-UHFFFAOYSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.10
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

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13122564
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate (CID 14893699) is (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(C)(C)OC2)cc1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is PTLZUYYTWMVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-11-4-6-13(7-5-11)20(15,16)19-10-12-8-17-14(2,3)18-9-12/h4-7,12H,8-10H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate?
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 300.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14893699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).