1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite

C15H23ClO4S — CID 8809

IUPAC1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite
SMILESCC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl
InChIInChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKeyYKFRAOGHWKADFJ-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.60
Rot. Bonds8

About 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite

1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite (PubChem CID 8809) has the molecular formula C15H23ClO4S and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite
PubChem CID8809
Molecular FormulaC15H23ClO4S
Molecular Weight334.87 g/mol
Exact Mass334.10
IUPAC Name1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite
SMILESCC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl
InChIInChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
InChIKeyYKFRAOGHWKADFJ-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propargite
CID 4936
p-tert-Butylphenyl glycidyl ether
CID 18360
Triton X 100
CID 5590
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
3-(4-(1-(4-(3-Chloro-2-hydroxypropoxy)phenyl)-1-methylethyl)phenoxy)-1,2-propanediol
CID 4166922
20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
CID 75622
4-tert-Butylbenzo-15-crown-5
CID 601053
Octoxynol-3
CID 448876
Oxirane, 2-((4-(1-methyl-1-phenylethyl)phenoxy)methyl)-
CID 62186
Ammonium 2-(4-nonylphenoxy)ethyl sulfate
CID 169348
2-(4-tert-Butylphenoxy)ethanol
CID 12841

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite?
The IUPAC name of 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite (CID 8809) is 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite.
What is the SMILES notation for 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite?
The canonical SMILES for 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite is CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl.
What is the InChIKey of 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite?
The InChIKey is YKFRAOGHWKADFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite?
1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite has a molecular weight of 334.87 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite is sourced from PubChem (CID 8809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).