2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene

C23H40O3S2 — CID 151642863

IUPAC2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene
SMILESCCCCCCCC(CCCCCSCCS(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C23H40O3S2/c1-3-5-6-7-10-15-22(26-4-2)16-11-9-14-19-27-20-21-28(24,25)23-17-12-8-13-18-23/h8,12-13,17-18,22H,3-7,9-11,14-16,19-21H2,1-2H3
InChIKeyQSWYYSCFDJCMPH-UHFFFAOYSA-N
MW428.70 g/mol
LogP6.52
Rot. Bonds18

About 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene

2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene (PubChem CID 151642863) has the molecular formula C23H40O3S2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene.

Molecular Properties

Compound Name2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene
PubChem CID151642863
Molecular FormulaC23H40O3S2
Molecular Weight428.70 g/mol
Exact Mass428.24
IUPAC Name2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene
SMILESCCCCCCCC(CCCCCSCCS(=O)(=O)c1ccccc1)OCC
InChIInChI=1S/C23H40O3S2/c1-3-5-6-7-10-15-22(26-4-2)16-11-9-14-19-27-20-21-28(24,25)23-17-12-8-13-18-23/h8,12-13,17-18,22H,3-7,9-11,14-16,19-21H2,1-2H3
InChIKeyQSWYYSCFDJCMPH-UHFFFAOYSA-N
XLogP6.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.52
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

2-Ethoxyethylsulfonylbenzene
CID 44377531
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-Octoxyethylsulfonylbenzene
CID 44377556
(Phenylthio)acetic acid, dodecyl ester
CID 531632
2-[2-(Benzenesulfonyl)-1,1-difluoropentyl]-1,4-dioxane
CID 10688148
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
6-[3-(benzenesulfonyl)propyl]-3,4-dihydro-2H-pyran
CID 14660265
5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 14913022
2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene?
The IUPAC name of 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene (CID 151642863) is 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene.
What is the SMILES notation for 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene?
The canonical SMILES for 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene is CCCCCCCC(CCCCCSCCS(=O)(=O)c1ccccc1)OCC.
What is the InChIKey of 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene?
The InChIKey is QSWYYSCFDJCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S2/c1-3-5-6-7-10-15-22(26-4-2)16-11-9-14-19-27-20-21-28(24,25)23-17-12-8-13-18-23/h8,12-13,17-18,22H,3-7,9-11,14-16,19-21H2,1-2H3.
What are the key properties of 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene?
2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene has a molecular weight of 428.70 g/mol, XLogP of 6.52, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxytridecylsulfanyl)ethylsulfonylbenzene is sourced from PubChem (CID 151642863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).