ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate

C26H28O3S2 — CID 11259525

IUPACethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H28O3S2/c1-2-28-26(27)23-17-9-10-18-24(23)29-20-12-11-19-25(30-21-13-5-3-6-14-21)31-22-15-7-4-8-16-22/h3-10,13-18,25H,2,11-12,19-20H2,1H3
InChIKeyBOLNOWPXJSKKJN-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.32
Rot. Bonds12

About ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate

ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate (PubChem CID 11259525) has the molecular formula C26H28O3S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate
PubChem CID11259525
Molecular FormulaC26H28O3S2
Molecular Weight452.64 g/mol
Exact Mass452.15
IUPAC Nameethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCCCC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C26H28O3S2/c1-2-28-26(27)23-17-9-10-18-24(23)29-20-12-11-19-25(30-21-13-5-3-6-14-21)31-22-15-7-4-8-16-22/h3-10,13-18,25H,2,11-12,19-20H2,1H3
InChIKeyBOLNOWPXJSKKJN-UHFFFAOYSA-N
XLogP7.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-phenoxybenzoate
CID 2760340
Phenyl 2-[(phenylsulfonyl)oxy]benzoate
CID 1615034
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
3-[2-[5-(Methylthio)-2-(phenylmethoxy)phenyl]-1-cyclopenten-1-yl]benzoic acid
CID 10194556
2-[[4-(2-Fluoropropoxy)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756172
[(4-{[3-(Nitrooxy)propyl]thio}benzoyl)oxy]methyl 2-(Acetyloxy)benzoate
CID 25264307
[(4-{[2,3-Bis(nitrooxy)propyl]thio}benzoyl)oxy]methyl 2-(Acetyloxy)benzoate
CID 25264311
[4-(3-Nitrooxypropylsulfinyl)benzoyl]oxymethyl 2-acetyloxybenzoate
CID 25264445
1-[4-(3-Nitrooxypropylsulfanyl)benzoyl]oxyethyl 2-acetyloxybenzoate
CID 25264573
Ethyl 2-methoxy-4-(methylthio)benzoate
CID 720776
2-[(3-Phenoxyphenyl)methylsulfanyl]benzoic acid
CID 91970423
1-(2-{[4-(Benzylsulfonyl)benzyl]oxy}phenyl)ethanone
CID 1300495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate?
The IUPAC name of ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate (CID 11259525) is ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate.
What is the SMILES notation for ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate?
The canonical SMILES for ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate is CCOC(=O)c1ccccc1OCCCCC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate?
The InChIKey is BOLNOWPXJSKKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3S2/c1-2-28-26(27)23-17-9-10-18-24(23)29-20-12-11-19-25(30-21-13-5-3-6-14-21)31-22-15-7-4-8-16-22/h3-10,13-18,25H,2,11-12,19-20H2,1H3.
What are the key properties of ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate?
ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate has a molecular weight of 452.64 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5,5-bis(phenylsulfanyl)pentoxy]benzoate is sourced from PubChem (CID 11259525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).