acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate

C31H43NO5S — CID 88726301

IUPACacetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate
SMILESCCCCCCCCCc1ccc(C(CCCCSc2ccc(NC(C)=O)cc2)C(=O)OOC(C)=O)cc1
InChIInChI=1S/C31H43NO5S/c1-4-5-6-7-8-9-10-13-26-15-17-27(18-16-26)30(31(35)37-36-25(3)34)14-11-12-23-38-29-21-19-28(20-22-29)32-24(2)33/h15-22,30H,4-14,23H2,1-3H3,(H,32,33)
InChIKeyYRUWISBLZPWJAD-UHFFFAOYSA-N
MW541.75 g/mol
LogP8.01
Rot. Bonds17

About acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate

acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate (PubChem CID 88726301) has the molecular formula C31H43NO5S and a molecular weight of 541.75 g/mol. Its IUPAC name is acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate.

Molecular Properties

Compound Nameacetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate
PubChem CID88726301
Molecular FormulaC31H43NO5S
Molecular Weight541.75 g/mol
Exact Mass541.29
IUPAC Nameacetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate
SMILESCCCCCCCCCc1ccc(C(CCCCSc2ccc(NC(C)=O)cc2)C(=O)OOC(C)=O)cc1
InChIInChI=1S/C31H43NO5S/c1-4-5-6-7-8-9-10-13-26-15-17-27(18-16-26)30(31(35)37-36-25(3)34)14-11-12-23-38-29-21-19-28(20-22-29)32-24(2)33/h15-22,30H,4-14,23H2,1-3H3,(H,32,33)
InChIKeyYRUWISBLZPWJAD-UHFFFAOYSA-N
XLogP8.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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N-(4-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
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N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
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2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid
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2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
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N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798

Frequently Asked Questions

What is the IUPAC name of acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate?
The IUPAC name of acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate (CID 88726301) is acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate.
What is the SMILES notation for acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate?
The canonical SMILES for acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate is CCCCCCCCCc1ccc(C(CCCCSc2ccc(NC(C)=O)cc2)C(=O)OOC(C)=O)cc1.
What is the InChIKey of acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate?
The InChIKey is YRUWISBLZPWJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO5S/c1-4-5-6-7-8-9-10-13-26-15-17-27(18-16-26)30(31(35)37-36-25(3)34)14-11-12-23-38-29-21-19-28(20-22-29)32-24(2)33/h15-22,30H,4-14,23H2,1-3H3,(H,32,33).
What are the key properties of acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate?
acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate has a molecular weight of 541.75 g/mol, XLogP of 8.01, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 6-(4-acetamidophenyl)sulfanyl-2-(4-nonylphenyl)hexaneperoxoate is sourced from PubChem (CID 88726301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).