5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol

C30H38O4S — CID 67943301

IUPAC5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H28O3S.C12H10O/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-9,13H
InChIKeyNDLFNOAEDKWVRX-UHFFFAOYSA-N
MW494.70 g/mol
LogP7.51
Rot. Bonds11

About 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol

5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol (PubChem CID 67943301) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol.

Molecular Properties

Compound Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
PubChem CID67943301
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Name5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol
SMILESCCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H28O3S.C12H10O/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-9,13H
InChIKeyNDLFNOAEDKWVRX-UHFFFAOYSA-N
XLogP7.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-[(R)-octylsulfinyl]propyl]-1,3-benzodioxole
CID 76972115
ethanol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 66735011
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67866226
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxalyl dichloride
CID 87207427
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;prop-2-enoic acid
CID 69288438
1-chloro-2-(2-chlorophenyl)benzene;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67687436
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;oxane
CID 173480293
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;piperidine
CID 22935367
acetamide;5-(2-octylsulfinylpropyl)-1,3-benzodioxole;phosphoric acid
CID 67858847
(2R)-2-amino-3-benzylsulfanylpropan-1-ol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 70129115
diethylcarbamodithioic acid;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 87091123
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67281181

Frequently Asked Questions

What is the IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol?
The IUPAC name of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol (CID 67943301) is 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol.
What is the SMILES notation for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol?
The canonical SMILES for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol is CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2.Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol?
The InChIKey is NDLFNOAEDKWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S.C12H10O/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h9-10,13,15H,3-8,11-12,14H2,1-2H3;1-9,13H.
What are the key properties of 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol?
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol has a molecular weight of 494.70 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-octylsulfinylpropyl)-1,3-benzodioxole;4-phenylphenol is sourced from PubChem (CID 67943301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).