8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate

C28H48O6S — CID 10815638

IUPAC8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C28H48O6S/c1-26-17-19-27(20-18-26)35(29,30)34-25-14-9-5-3-7-12-22-31-21-11-6-2-4-8-13-23-32-28-16-10-15-24-33-28/h17-20,28H,2-16,21-25H2,1H3
InChIKeyXDNOSOFDHCEAMT-UHFFFAOYSA-N
MW512.75 g/mol
LogP6.94
Rot. Bonds21

About 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate

8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate (PubChem CID 10815638) has the molecular formula C28H48O6S and a molecular weight of 512.75 g/mol. Its IUPAC name is 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
PubChem CID10815638
Molecular FormulaC28H48O6S
Molecular Weight512.75 g/mol
Exact Mass512.32
IUPAC Name8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C28H48O6S/c1-26-17-19-27(20-18-26)35(29,30)34-25-14-9-5-3-7-12-22-31-21-11-6-2-4-8-13-23-32-28-16-10-15-24-33-28/h17-20,28H,2-16,21-25H2,1H3
InChIKeyXDNOSOFDHCEAMT-UHFFFAOYSA-N
XLogP6.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[8-(oxan-2-yloxy)octoxy]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-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
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-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
[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
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[7-hydroxy-8-(oxan-2-ylmethoxy)octyl] 4-methylbenzenesulfonate
CID 173361454
4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid
CID 174994128

Frequently Asked Questions

What is the IUPAC name of 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate?
The IUPAC name of 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate (CID 10815638) is 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate.
What is the SMILES notation for 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate?
The canonical SMILES for 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCCOCCCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate?
The InChIKey is XDNOSOFDHCEAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O6S/c1-26-17-19-27(20-18-26)35(29,30)34-25-14-9-5-3-7-12-22-31-21-11-6-2-4-8-13-23-32-28-16-10-15-24-33-28/h17-20,28H,2-16,21-25H2,1H3.
What are the key properties of 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate?
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate has a molecular weight of 512.75 g/mol, XLogP of 6.94, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10815638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).