[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate

C35H38O2S2 — CID 70387521

IUPAC[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
SMILESCCCCCSc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(SCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H38O2S2/c1-3-5-7-25-38-33-21-15-29(16-22-33)27-9-11-31(12-10-27)35(36)37-32-19-13-28(14-20-32)30-17-23-34(24-18-30)39-26-8-6-4-2/h9-24H,3-8,25-26H2,1-2H3
InChIKeyWKSSJVBISWYSOF-UHFFFAOYSA-N
MW554.82 g/mol
LogP10.80
Rot. Bonds14

About [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate

[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate (PubChem CID 70387521) has the molecular formula C35H38O2S2 and a molecular weight of 554.82 g/mol. Its IUPAC name is [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
PubChem CID70387521
Molecular FormulaC35H38O2S2
Molecular Weight554.82 g/mol
Exact Mass554.23
IUPAC Name[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
SMILESCCCCCSc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(SCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H38O2S2/c1-3-5-7-25-38-33-21-15-29(16-22-33)27-9-11-31(12-10-27)35(36)37-32-19-13-28(14-20-32)30-17-23-34(24-18-30)39-26-8-6-4-2/h9-24H,3-8,25-26H2,1-2H3
InChIKeyWKSSJVBISWYSOF-UHFFFAOYSA-N
XLogP10.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-hexylsulfanylphenyl)benzoate
CID 70386863
[4-(5-ethylpyrimidin-2-yl)phenyl] 4-(4-undecylsulfanylphenyl)benzoate
CID 70387481
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
CID 70386865
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate?
The IUPAC name of [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate (CID 70387521) is [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate.
What is the SMILES notation for [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate?
The canonical SMILES for [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate is CCCCCSc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(SCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate?
The InChIKey is WKSSJVBISWYSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O2S2/c1-3-5-7-25-38-33-21-15-29(16-22-33)27-9-11-31(12-10-27)35(36)37-32-19-13-28(14-20-32)30-17-23-34(24-18-30)39-26-8-6-4-2/h9-24H,3-8,25-26H2,1-2H3.
What are the key properties of [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate?
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate has a molecular weight of 554.82 g/mol, XLogP of 10.80, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate is sourced from PubChem (CID 70387521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).