8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate

C20H32O5S — CID 11361125

IUPAC8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C20H32O5S/c1-18-11-13-19(14-12-18)26(21,22)25-17-8-5-3-2-4-7-15-23-20-10-6-9-16-24-20/h11-14,20H,2-10,15-17H2,1H3
InChIKeyQXOKXUOEDXVYEA-UHFFFAOYSA-N
MW384.54 g/mol
LogP4.58
Rot. Bonds12

About 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate

8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate (PubChem CID 11361125) has the molecular formula C20H32O5S and a molecular weight of 384.54 g/mol. Its IUPAC name is 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
PubChem CID11361125
Molecular FormulaC20H32O5S
Molecular Weight384.54 g/mol
Exact Mass384.20
IUPAC Name8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C20H32O5S/c1-18-11-13-19(14-12-18)26(21,22)25-17-8-5-3-2-4-7-15-23-20-10-6-9-16-24-20/h11-14,20H,2-10,15-17H2,1H3
InChIKeyQXOKXUOEDXVYEA-UHFFFAOYSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(oxan-2-yloxy)octyl 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

8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
2-[4-(4-methylphenyl)pentoxy]oxane
CID 13212687
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate
CID 173361454
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate?
The IUPAC name of 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate (CID 11361125) is 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate?
The InChIKey is QXOKXUOEDXVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5S/c1-18-11-13-19(14-12-18)26(21,22)25-17-8-5-3-2-4-7-15-23-20-10-6-9-16-24-20/h11-14,20H,2-10,15-17H2,1H3.
What are the key properties of 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate?
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate has a molecular weight of 384.54 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11361125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).