octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate

C29H42O3S — CID 70386865

IUPACoctyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
SMILESCCCCCCCCOC(=O)Oc1ccc(-c2ccc(SCCCCCCCC)cc2)cc1
InChIInChI=1S/C29H42O3S/c1-3-5-7-9-11-13-23-31-29(30)32-27-19-15-25(16-20-27)26-17-21-28(22-18-26)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyYGZNNBKGDYRVMK-UHFFFAOYSA-N
MW470.72 g/mol
LogP9.68
Rot. Bonds17

About octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate

octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate (PubChem CID 70386865) has the molecular formula C29H42O3S and a molecular weight of 470.72 g/mol. Its IUPAC name is octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate.

Molecular Properties

Compound Nameoctyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
PubChem CID70386865
Molecular FormulaC29H42O3S
Molecular Weight470.72 g/mol
Exact Mass470.29
IUPAC Nameoctyl [4-(4-octylsulfanylphenyl)phenyl] carbonate
SMILESCCCCCCCCOC(=O)Oc1ccc(-c2ccc(SCCCCCCCC)cc2)cc1
InChIInChI=1S/C29H42O3S/c1-3-5-7-9-11-13-23-31-29(30)32-27-19-15-25(16-20-27)26-17-21-28(22-18-26)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3
InChIKeyYGZNNBKGDYRVMK-UHFFFAOYSA-N
XLogP9.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
(4-aminophenyl) decyl carbonate
CID 139745082
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
(4-decylphenyl) heptyl carbonate
CID 118690290
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333

Frequently Asked Questions

What is the IUPAC name of octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate?
The IUPAC name of octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate (CID 70386865) is octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate.
What is the SMILES notation for octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate?
The canonical SMILES for octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate is CCCCCCCCOC(=O)Oc1ccc(-c2ccc(SCCCCCCCC)cc2)cc1.
What is the InChIKey of octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate?
The InChIKey is YGZNNBKGDYRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3S/c1-3-5-7-9-11-13-23-31-29(30)32-27-19-15-25(16-20-27)26-17-21-28(22-18-26)33-24-14-12-10-8-6-4-2/h15-22H,3-14,23-24H2,1-2H3.
What are the key properties of octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate?
octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate has a molecular weight of 470.72 g/mol, XLogP of 9.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl [4-(4-octylsulfanylphenyl)phenyl] carbonate is sourced from PubChem (CID 70386865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).