(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine

C27H36O5S2 — CID 10918168

IUPAC(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
SMILESCCCCCC[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C/C=C\[C@H](CC)O1
InChIInChI=1S/C27H36O5S2/c1-3-5-6-9-15-24-22-27(21-14-16-23(4-2)32-24,33(28,29)25-17-10-7-11-18-25)34(30,31)26-19-12-8-13-20-26/h7-8,10-14,16-20,23-24H,3-6,9,15,21-22H2,1-2H3/b16-14-/t23-,24-/m0/s1
InChIKeyRFZGBWPDJRPFRT-MZOHPKPJSA-N
MW504.71 g/mol
LogP6.11
Rot. Bonds10

About (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine

(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine (PubChem CID 10918168) has the molecular formula C27H36O5S2 and a molecular weight of 504.71 g/mol. Its IUPAC name is (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine.

Molecular Properties

Compound Name(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
PubChem CID10918168
Molecular FormulaC27H36O5S2
Molecular Weight504.71 g/mol
Exact Mass504.20
IUPAC Name(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
SMILESCCCCCC[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C/C=C\[C@H](CC)O1
InChIInChI=1S/C27H36O5S2/c1-3-5-6-9-15-24-22-27(21-14-16-23(4-2)32-24,33(28,29)25-17-10-7-11-18-25)34(30,31)26-19-12-8-13-20-26/h7-8,10-14,16-20,23-24H,3-6,9,15,21-22H2,1-2H3/b16-14-/t23-,24-/m0/s1
InChIKeyRFZGBWPDJRPFRT-MZOHPKPJSA-N
XLogP6.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine with MolForge

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Related Compounds

2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
1,1-Bis(benzenesulfonyl)-1-fluorononan-3-ol
CID 169094616
1,1-Bis(benzenesulfonyl)-1-fluorotridecan-3-ol
CID 169094621
[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
CID 11103513
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
O-[8-(benzenesulfonyl)pentadecan-7-yl] methylsulfanylmethanethioate
CID 15709765
1-[2-(Benzenesulfonyl)buta-2,3-dienoxy]buta-2,3-dien-2-ylsulfonylbenzene
CID 102279382
[(E)-4-(benzenesulfinyl)-1-phenylnon-4-en-3-yl] methanesulfonate
CID 134884602
O-[7-(benzenesulfonyl)pentadecan-8-yl] methylsulfanylmethanethioate
CID 134886520
[(2S,3R,7Z)-5,5-bis(benzenesulfonyl)-9-ethyl-2-methyl-3,4,6,9-tetrahydro-2H-oxonin-3-yl]oxy-trimethylsilane
CID 134927843
[(2R,3S,8E,10S)-6,6-bis(benzenesulfonyl)-10-ethyl-2-methyl-2,3,4,5,7,10-hexahydrooxecin-3-yl]oxy-trimethylsilane
CID 134928558
(2E)-5,5-bis(benzenesulfonyl)cyclodec-2-en-1-ol
CID 134931043

Frequently Asked Questions

What is the IUPAC name of (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine?
The IUPAC name of (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine (CID 10918168) is (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine.
What is the SMILES notation for (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine?
The canonical SMILES for (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine is CCCCCC[C@H]1CC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)C/C=C\[C@H](CC)O1.
What is the InChIKey of (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine?
The InChIKey is RFZGBWPDJRPFRT-MZOHPKPJSA-N. The full InChI is InChI=1S/C27H36O5S2/c1-3-5-6-9-15-24-22-27(21-14-16-23(4-2)32-24,33(28,29)25-17-10-7-11-18-25)34(30,31)26-19-12-8-13-20-26/h7-8,10-14,16-20,23-24H,3-6,9,15,21-22H2,1-2H3/b16-14-/t23-,24-/m0/s1.
What are the key properties of (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine?
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine has a molecular weight of 504.71 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine is sourced from PubChem (CID 10918168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).