(2-methyloxan-3-yl) 4-methylbenzenesulfonate

C13H18O4S — CID 162523624

IUPAC(2-methyloxan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCOC2C)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(14,15)17-13-4-3-9-16-11(13)2/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyAXSRXGDGWWGORN-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.27
Rot. Bonds3

About (2-methyloxan-3-yl) 4-methylbenzenesulfonate

(2-methyloxan-3-yl) 4-methylbenzenesulfonate (PubChem CID 162523624) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2-methyloxan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyloxan-3-yl) 4-methylbenzenesulfonate
PubChem CID162523624
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(2-methyloxan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCOC2C)cc1
InChIInChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(14,15)17-13-4-3-9-16-11(13)2/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyAXSRXGDGWWGORN-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyloxan-3-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

(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305

Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methyloxan-3-yl) 4-methylbenzenesulfonate (CID 162523624) is (2-methyloxan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methyloxan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methyloxan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCOC2C)cc1.
What is the InChIKey of (2-methyloxan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is AXSRXGDGWWGORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-5-7-12(8-6-10)18(14,15)17-13-4-3-9-16-11(13)2/h5-8,11,13H,3-4,9H2,1-2H3.
What are the key properties of (2-methyloxan-3-yl) 4-methylbenzenesulfonate?
(2-methyloxan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 162523624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).