benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate

C30H44O5S2 — CID 15064509

IUPACbenzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate
SMILESCCCC(CCCCCCCSCCCCC(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H44O5S2/c1-3-14-28(35-37(32,33)29-21-19-26(2)20-22-29)17-10-5-4-6-12-23-36-24-13-11-18-30(31)34-25-27-15-8-7-9-16-27/h7-9,15-16,19-22,28H,3-6,10-14,17-18,23-25H2,1-2H3
InChIKeyGEMILMKCNKPVLW-UHFFFAOYSA-N
MW548.81 g/mol
LogP7.86
Rot. Bonds20

About benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate

benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate (PubChem CID 15064509) has the molecular formula C30H44O5S2 and a molecular weight of 548.81 g/mol. Its IUPAC name is benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate
PubChem CID15064509
Molecular FormulaC30H44O5S2
Molecular Weight548.81 g/mol
Exact Mass548.26
IUPAC Namebenzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate
SMILESCCCC(CCCCCCCSCCCCC(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H44O5S2/c1-3-14-28(35-37(32,33)29-21-19-26(2)20-22-29)17-10-5-4-6-12-23-36-24-13-11-18-30(31)34-25-27-15-8-7-9-16-27/h7-9,15-16,19-22,28H,3-6,10-14,17-18,23-25H2,1-2H3
InChIKeyGEMILMKCNKPVLW-UHFFFAOYSA-N
XLogP7.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Rofecoxib
CID 5090
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
3-(4-(111C)methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 59738823
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(2,5-Dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24980822
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
Benzyl 2-octylsulfonylacetate
CID 479451
Rofecoxib-d5
CID 11681277
Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate?
The IUPAC name of benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate (CID 15064509) is benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate.
What is the SMILES notation for benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate?
The canonical SMILES for benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate is CCCC(CCCCCCCSCCCCC(=O)OCc1ccccc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate?
The InChIKey is GEMILMKCNKPVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5S2/c1-3-14-28(35-37(32,33)29-21-19-26(2)20-22-29)17-10-5-4-6-12-23-36-24-13-11-18-30(31)34-25-27-15-8-7-9-16-27/h7-9,15-16,19-22,28H,3-6,10-14,17-18,23-25H2,1-2H3.
What are the key properties of benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate?
benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate has a molecular weight of 548.81 g/mol, XLogP of 7.86, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate is sourced from PubChem (CID 15064509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).