[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate

C14H20O4S — CID 87133597

IUPAC[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[C@@H](C)O[C@H](C)C2)cc1
InChIInChI=1S/C14H20O4S/c1-10-4-6-14(7-5-10)19(15,16)18-13-8-11(2)17-12(3)9-13/h4-7,11-13H,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyILQVKNFSWITXAN-VXGBXAGGSA-N
MW284.38 g/mol
LogP2.66
Rot. Bonds3

About [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate

[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 87133597) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
PubChem CID87133597
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[C@@H](C)O[C@H](C)C2)cc1
InChIInChI=1S/C14H20O4S/c1-10-4-6-14(7-5-10)19(15,16)18-13-8-11(2)17-12(3)9-13/h4-7,11-13H,8-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyILQVKNFSWITXAN-VXGBXAGGSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-bis(4-chlorophenyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 139234441
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
CID 87547931
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(2,6-dimethylmorpholin-4-yl) 4-methylbenzenesulfonate
CID 57009447
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate (CID 87133597) is [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C[C@@H](C)O[C@H](C)C2)cc1.
What is the InChIKey of [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is ILQVKNFSWITXAN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10-4-6-14(7-5-10)19(15,16)18-13-8-11(2)17-12(3)9-13/h4-7,11-13H,8-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate?
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87133597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).