bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite

C26H34O7S — CID 175228678

IUPACbis[2-(4-methoxyphenoxy)cyclohexyl] sulfite
SMILESCOc1ccc(OC2CCCCC2OS(=O)OC2CCCCC2Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H34O7S/c1-28-19-11-15-21(16-12-19)30-23-7-3-5-9-25(23)32-34(27)33-26-10-6-4-8-24(26)31-22-17-13-20(29-2)14-18-22/h11-18,23-26H,3-10H2,1-2H3
InChIKeyITOGFVAKGFOUTD-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.40
Rot. Bonds10

About bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite

bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite (PubChem CID 175228678) has the molecular formula C26H34O7S and a molecular weight of 490.62 g/mol. Its IUPAC name is bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite.

Molecular Properties

Compound Namebis[2-(4-methoxyphenoxy)cyclohexyl] sulfite
PubChem CID175228678
Molecular FormulaC26H34O7S
Molecular Weight490.62 g/mol
Exact Mass490.20
IUPAC Namebis[2-(4-methoxyphenoxy)cyclohexyl] sulfite
SMILESCOc1ccc(OC2CCCCC2OS(=O)OC2CCCCC2Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H34O7S/c1-28-19-11-15-21(16-12-19)30-23-7-3-5-9-25(23)32-34(27)33-26-10-6-4-8-24(26)31-22-17-13-20(29-2)14-18-22/h11-18,23-26H,3-10H2,1-2H3
InChIKeyITOGFVAKGFOUTD-UHFFFAOYSA-N
XLogP5.40
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite?
The IUPAC name of bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite (CID 175228678) is bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite.
What is the SMILES notation for bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite?
The canonical SMILES for bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite is COc1ccc(OC2CCCCC2OS(=O)OC2CCCCC2Oc2ccc(OC)cc2)cc1.
What is the InChIKey of bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite?
The InChIKey is ITOGFVAKGFOUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7S/c1-28-19-11-15-21(16-12-19)30-23-7-3-5-9-25(23)32-34(27)33-26-10-6-4-8-24(26)31-22-17-13-20(29-2)14-18-22/h11-18,23-26H,3-10H2,1-2H3.
What are the key properties of bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite?
bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite has a molecular weight of 490.62 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-methoxyphenoxy)cyclohexyl] sulfite is sourced from PubChem (CID 175228678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).