tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate

C32H54O6S — CID 14852579

IUPACtert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
SMILESCCCCCCCCCCCC(CC(O)C(C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C32H54O6S/c1-6-7-8-9-10-11-12-13-14-17-26(37-29-18-15-16-23-36-29)24-28(33)30(31(34)38-32(3,4)5)39(35)27-21-19-25(2)20-22-27/h19-22,26,28-30,33H,6-18,23-24H2,1-5H3
InChIKeyGFHYVPILMWIOEQ-UHFFFAOYSA-N
MW566.85 g/mol
LogP7.40
Rot. Bonds18

About tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate

tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate (PubChem CID 14852579) has the molecular formula C32H54O6S and a molecular weight of 566.85 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
PubChem CID14852579
Molecular FormulaC32H54O6S
Molecular Weight566.85 g/mol
Exact Mass566.36
IUPAC Nametert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate
SMILESCCCCCCCCCCCC(CC(O)C(C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)OC1CCCCO1
InChIInChI=1S/C32H54O6S/c1-6-7-8-9-10-11-12-13-14-17-26(37-29-18-15-16-23-36-29)24-28(33)30(31(34)38-32(3,4)5)39(35)27-21-19-25(2)20-22-27/h19-22,26,28-30,33H,6-18,23-24H2,1-5H3
InChIKeyGFHYVPILMWIOEQ-UHFFFAOYSA-N
XLogP7.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate?
The IUPAC name of tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate (CID 14852579) is tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate is CCCCCCCCCCCC(CC(O)C(C(=O)OC(C)(C)C)S(=O)c1ccc(C)cc1)OC1CCCCO1.
What is the InChIKey of tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate?
The InChIKey is GFHYVPILMWIOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O6S/c1-6-7-8-9-10-11-12-13-14-17-26(37-29-18-15-16-23-36-29)24-28(33)30(31(34)38-32(3,4)5)39(35)27-21-19-25(2)20-22-27/h19-22,26,28-30,33H,6-18,23-24H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate?
tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate has a molecular weight of 566.85 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)hexadecanoate is sourced from PubChem (CID 14852579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).