2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate

C14H22O5S — CID 86645449

IUPAC2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCC(C)(C)O)cc1
InChIInChI=1S/C14H22O5S/c1-12-4-6-13(7-5-12)20(16,17)19-11-10-18-9-8-14(2,3)15/h4-7,15H,8-11H2,1-3H3
InChIKeySBJJQGAUEDJRJS-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.88
Rot. Bonds8

About 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate

2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 86645449) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
PubChem CID86645449
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCC(C)(C)O)cc1
InChIInChI=1S/C14H22O5S/c1-12-4-6-13(7-5-12)20(16,17)19-11-10-18-9-8-14(2,3)15/h4-7,15H,8-11H2,1-3H3
InChIKeySBJJQGAUEDJRJS-UHFFFAOYSA-N
XLogP1.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
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-(3-hydroxy-3-methylbutoxy)ethyl 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-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
CID 160653771
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate (CID 86645449) is 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCC(C)(C)O)cc1.
What is the InChIKey of 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is SBJJQGAUEDJRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-12-4-6-13(7-5-12)20(16,17)19-11-10-18-9-8-14(2,3)15/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate?
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 302.39 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86645449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).