3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol

C36H58O3S — CID 139796792

IUPAC3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol
SMILESCCCCCCCCC(O)C(CCc1ccccc1)S(=O)C(CCc1ccccc1)C(O)CCCCCCCC
InChIInChI=1S/C36H58O3S/c1-3-5-7-9-11-19-25-33(37)35(29-27-31-21-15-13-16-22-31)40(39)36(30-28-32-23-17-14-18-24-32)34(38)26-20-12-10-8-6-4-2/h13-18,21-24,33-38H,3-12,19-20,25-30H2,1-2H3
InChIKeyZHPQGRYXOCACIM-UHFFFAOYSA-N
MW570.92 g/mol
LogP8.96
Rot. Bonds24

About 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol

3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol (PubChem CID 139796792) has the molecular formula C36H58O3S and a molecular weight of 570.92 g/mol. Its IUPAC name is 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol.

Molecular Properties

Compound Name3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol
PubChem CID139796792
Molecular FormulaC36H58O3S
Molecular Weight570.92 g/mol
Exact Mass570.41
IUPAC Name3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol
SMILESCCCCCCCCC(O)C(CCc1ccccc1)S(=O)C(CCc1ccccc1)C(O)CCCCCCCC
InChIInChI=1S/C36H58O3S/c1-3-5-7-9-11-19-25-33(37)35(29-27-31-21-15-13-16-22-31)40(39)36(30-28-32-23-17-14-18-24-32)34(38)26-20-12-10-8-6-4-2/h13-18,21-24,33-38H,3-12,19-20,25-30H2,1-2H3
InChIKeyZHPQGRYXOCACIM-UHFFFAOYSA-N
XLogP8.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol?
The IUPAC name of 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol (CID 139796792) is 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol.
What is the SMILES notation for 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol?
The canonical SMILES for 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol is CCCCCCCCC(O)C(CCc1ccccc1)S(=O)C(CCc1ccccc1)C(O)CCCCCCCC.
What is the InChIKey of 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol?
The InChIKey is ZHPQGRYXOCACIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O3S/c1-3-5-7-9-11-19-25-33(37)35(29-27-31-21-15-13-16-22-31)40(39)36(30-28-32-23-17-14-18-24-32)34(38)26-20-12-10-8-6-4-2/h13-18,21-24,33-38H,3-12,19-20,25-30H2,1-2H3.
What are the key properties of 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol?
3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol has a molecular weight of 570.92 g/mol, XLogP of 8.96, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol is sourced from PubChem (CID 139796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).