bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite

C38H54O5S — CID 173047036

IUPACbis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite
SMILESCC(C)(C)c1ccc(OC2CCCCC2C=CCOS(=O)OCC=CC2CCCCC2Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H54O5S/c1-37(2,3)31-19-23-33(24-20-31)42-35-17-9-7-13-29(35)15-11-27-40-44(39)41-28-12-16-30-14-8-10-18-36(30)43-34-25-21-32(22-26-34)38(4,5)6/h11-12,15-16,19-26,29-30,35-36H,7-10,13-14,17-18,27-28H2,1-6H3
InChIKeyYERDZHFSOQVJDW-UHFFFAOYSA-N
MW622.91 g/mol
LogP9.58
Rot. Bonds12

About bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite

bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite (PubChem CID 173047036) has the molecular formula C38H54O5S and a molecular weight of 622.91 g/mol. Its IUPAC name is bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite.

Molecular Properties

Compound Namebis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite
PubChem CID173047036
Molecular FormulaC38H54O5S
Molecular Weight622.91 g/mol
Exact Mass622.37
IUPAC Namebis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite
SMILESCC(C)(C)c1ccc(OC2CCCCC2C=CCOS(=O)OCC=CC2CCCCC2Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H54O5S/c1-37(2,3)31-19-23-33(24-20-31)42-35-17-9-7-13-29(35)15-11-27-40-44(39)41-28-12-16-30-14-8-10-18-36(30)43-34-25-21-32(22-26-34)38(4,5)6/h11-12,15-16,19-26,29-30,35-36H,7-10,13-14,17-18,27-28H2,1-6H3
InChIKeyYERDZHFSOQVJDW-UHFFFAOYSA-N
XLogP9.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.91
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite?
The IUPAC name of bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite (CID 173047036) is bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite.
What is the SMILES notation for bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite?
The canonical SMILES for bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite is CC(C)(C)c1ccc(OC2CCCCC2C=CCOS(=O)OCC=CC2CCCCC2Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite?
The InChIKey is YERDZHFSOQVJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O5S/c1-37(2,3)31-19-23-33(24-20-31)42-35-17-9-7-13-29(35)15-11-27-40-44(39)41-28-12-16-30-14-8-10-18-36(30)43-34-25-21-32(22-26-34)38(4,5)6/h11-12,15-16,19-26,29-30,35-36H,7-10,13-14,17-18,27-28H2,1-6H3.
What are the key properties of bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite?
bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite has a molecular weight of 622.91 g/mol, XLogP of 9.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-(4-tert-butylphenoxy)cyclohexyl]prop-2-enyl] sulfite is sourced from PubChem (CID 173047036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).