benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate

C33H42O3S — CID 70387278

IUPACbenzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(O[C@H](C)C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H42O3S/c1-3-4-5-6-7-8-9-10-14-25-37-32-23-19-30(20-24-32)29-17-21-31(22-18-29)36-27(2)33(34)35-26-28-15-12-11-13-16-28/h11-13,15-24,27H,3-10,14,25-26H2,1-2H3/t27-/m1/s1
InChIKeyKSQWGZHYNYAXGL-HHHXNRCGSA-N
MW518.76 g/mol
LogP9.49
Rot. Bonds17

About benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate

benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate (PubChem CID 70387278) has the molecular formula C33H42O3S and a molecular weight of 518.76 g/mol. Its IUPAC name is benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
PubChem CID70387278
Molecular FormulaC33H42O3S
Molecular Weight518.76 g/mol
Exact Mass518.29
IUPAC Namebenzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate
SMILESCCCCCCCCCCCSc1ccc(-c2ccc(O[C@H](C)C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H42O3S/c1-3-4-5-6-7-8-9-10-14-25-37-32-23-19-30(20-24-32)29-17-21-31(22-18-29)36-27(2)33(34)35-26-28-15-12-11-13-16-28/h11-13,15-24,27H,3-10,14,25-26H2,1-2H3/t27-/m1/s1
InChIKeyKSQWGZHYNYAXGL-HHHXNRCGSA-N
XLogP9.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
2-[4-(4-octoxyphenyl)phenoxy]propanoic acid
CID 71341870
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate?
The IUPAC name of benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate (CID 70387278) is benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate.
What is the SMILES notation for benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate?
The canonical SMILES for benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate is CCCCCCCCCCCSc1ccc(-c2ccc(O[C@H](C)C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate?
The InChIKey is KSQWGZHYNYAXGL-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H42O3S/c1-3-4-5-6-7-8-9-10-14-25-37-32-23-19-30(20-24-32)29-17-21-31(22-18-29)36-27(2)33(34)35-26-28-15-12-11-13-16-28/h11-13,15-24,27H,3-10,14,25-26H2,1-2H3/t27-/m1/s1.
What are the key properties of benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate?
benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate has a molecular weight of 518.76 g/mol, XLogP of 9.49, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[4-(4-undecylsulfanylphenyl)phenoxy]propanoate is sourced from PubChem (CID 70387278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).