1-octylsulfanyl-4-octylsulfonylbenzene

C22H38O2S2 — CID 15185305

IUPAC1-octylsulfanyl-4-octylsulfonylbenzene
SMILESCCCCCCCCSc1ccc(S(=O)(=O)CCCCCCCC)cc1
InChIInChI=1S/C22H38O2S2/c1-3-5-7-9-11-13-19-25-21-15-17-22(18-16-21)26(23,24)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
InChIKeyVQSIYCJQCPFKCE-UHFFFAOYSA-N
MW398.68 g/mol
LogP7.27
Rot. Bonds16

About 1-octylsulfanyl-4-octylsulfonylbenzene

1-octylsulfanyl-4-octylsulfonylbenzene (PubChem CID 15185305) has the molecular formula C22H38O2S2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 1-octylsulfanyl-4-octylsulfonylbenzene.

Molecular Properties

Compound Name1-octylsulfanyl-4-octylsulfonylbenzene
PubChem CID15185305
Molecular FormulaC22H38O2S2
Molecular Weight398.68 g/mol
Exact Mass398.23
IUPAC Name1-octylsulfanyl-4-octylsulfonylbenzene
SMILESCCCCCCCCSc1ccc(S(=O)(=O)CCCCCCCC)cc1
InChIInChI=1S/C22H38O2S2/c1-3-5-7-9-11-13-19-25-21-15-17-22(18-16-21)26(23,24)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3
InChIKeyVQSIYCJQCPFKCE-UHFFFAOYSA-N
XLogP7.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecylsulfonylbenzenesulfonate
CID 4569543
1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
4-pentylsulfonylphenol
CID 67000666
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
4-dodecylsulfanylbenzaldehyde
CID 54048765
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966

Frequently Asked Questions

What is the IUPAC name of 1-octylsulfanyl-4-octylsulfonylbenzene?
The IUPAC name of 1-octylsulfanyl-4-octylsulfonylbenzene (CID 15185305) is 1-octylsulfanyl-4-octylsulfonylbenzene.
What is the SMILES notation for 1-octylsulfanyl-4-octylsulfonylbenzene?
The canonical SMILES for 1-octylsulfanyl-4-octylsulfonylbenzene is CCCCCCCCSc1ccc(S(=O)(=O)CCCCCCCC)cc1.
What is the InChIKey of 1-octylsulfanyl-4-octylsulfonylbenzene?
The InChIKey is VQSIYCJQCPFKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2S2/c1-3-5-7-9-11-13-19-25-21-15-17-22(18-16-21)26(23,24)20-14-12-10-8-6-4-2/h15-18H,3-14,19-20H2,1-2H3.
What are the key properties of 1-octylsulfanyl-4-octylsulfonylbenzene?
1-octylsulfanyl-4-octylsulfonylbenzene has a molecular weight of 398.68 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfanyl-4-octylsulfonylbenzene is sourced from PubChem (CID 15185305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).