oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate

C17H26O6S — CID 162002712

IUPACoxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCOCC2)cc1.OC1CCOCC1
InChIInChI=1S/C12H16O4S.C5H10O2/c1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11;6-5-1-3-7-4-2-5/h2-5,11H,6-9H2,1H3;5-6H,1-4H2
InChIKeyYSKSCBAXVOAOJK-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.04
Rot. Bonds3

About oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate

oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate (PubChem CID 162002712) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
PubChem CID162002712
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Nameoxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCOCC2)cc1.OC1CCOCC1
InChIInChI=1S/C12H16O4S.C5H10O2/c1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11;6-5-1-3-7-4-2-5/h2-5,11H,6-9H2,1H3;5-6H,1-4H2
InChIKeyYSKSCBAXVOAOJK-UHFFFAOYSA-N
XLogP2.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883

Frequently Asked Questions

What is the IUPAC name of oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate?
The IUPAC name of oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate (CID 162002712) is oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate.
What is the SMILES notation for oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate?
The canonical SMILES for oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCOCC2)cc1.OC1CCOCC1.
What is the InChIKey of oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate?
The InChIKey is YSKSCBAXVOAOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S.C5H10O2/c1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11;6-5-1-3-7-4-2-5/h2-5,11H,6-9H2,1H3;5-6H,1-4H2.
What are the key properties of oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate?
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate has a molecular weight of 358.46 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 162002712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).