2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate

C15H22O5S — CID 123589856

IUPAC2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate
SMILESCC1=CC=C(S(=O)(=O)OCCOC2CCCCO2)CC=C1
InChIInChI=1S/C15H22O5S/c1-13-5-4-6-14(9-8-13)21(16,17)20-12-11-19-15-7-2-3-10-18-15/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3
InChIKeyVZYKZJQTGZTGRM-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.67
Rot. Bonds6

About 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate

2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate (PubChem CID 123589856) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate.

Molecular Properties

Compound Name2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate
PubChem CID123589856
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate
SMILESCC1=CC=C(S(=O)(=O)OCCOC2CCCCO2)CC=C1
InChIInChI=1S/C15H22O5S/c1-13-5-4-6-14(9-8-13)21(16,17)20-12-11-19-15-7-2-3-10-18-15/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3
InChIKeyVZYKZJQTGZTGRM-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.67
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 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate 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
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-[2-[2-[2-[11-(oxan-2-yloxy)undecoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 142550860
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
2-(2-methylsulfinylethoxy)oxane
CID 139397304
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
3-[2-(oxan-2-yloxy)ethoxy]oxolan-2-one
CID 121451856
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate?
The IUPAC name of 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate (CID 123589856) is 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate.
What is the SMILES notation for 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate?
The canonical SMILES for 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate is CC1=CC=C(S(=O)(=O)OCCOC2CCCCO2)CC=C1.
What is the InChIKey of 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate?
The InChIKey is VZYKZJQTGZTGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-13-5-4-6-14(9-8-13)21(16,17)20-12-11-19-15-7-2-3-10-18-15/h4-5,8-9,15H,2-3,6-7,10-12H2,1H3.
What are the key properties of 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate?
2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate has a molecular weight of 314.40 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)ethyl 4-methylcyclohepta-1,3,5-triene-1-sulfonate is sourced from PubChem (CID 123589856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).