[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite

C19H26O4S — CID 4936

IUPAC[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
SMILESC#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChIKeyZYHMJXZULPZUED-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.92
Rot. Bonds6

About [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite

[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite (PubChem CID 4936) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite.

Molecular Properties

Compound Name[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
PubChem CID4936
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
SMILESC#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChIKeyZYHMJXZULPZUED-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bisphenol A diglycidyl ether
CID 2286
Aramite
CID 8809
p-tert-Butylphenyl glycidyl ether
CID 18360
Triton X 100
CID 5590
2-(4-(1,1-Dimethylethyl)phenoxy)cyclohexanol
CID 16033
Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)
CID 24775
Bisphenol A bis(2-hydroxypropyl) ether
CID 8306
Diacryl
CID 90508
20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
CID 75622
2,2-Bis(4-(2,3-dihydroxypropoxy)phenyl)propane
CID 110678
4-tert-Butylbenzo-15-crown-5
CID 601053
Entsufon Sodium
CID 23691009

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
The IUPAC name of [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite (CID 4936) is [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite.
What is the SMILES notation for [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
The canonical SMILES for [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite is C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
The InChIKey is ZYHMJXZULPZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3.
What are the key properties of [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite has a molecular weight of 350.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite is sourced from PubChem (CID 4936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).