[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene

C27H37ClO5S2 — CID 11103513

IUPAC[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
SMILESCCCCCC[C@@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(/C=C/CCl)CC
InChIInChI=1S/C27H37ClO5S2/c1-3-5-6-9-15-24(33-23(4-2)16-14-21-28)22-27(34(29,30)25-17-10-7-11-18-25)35(31,32)26-19-12-8-13-20-26/h7-8,10-14,16-20,23-24,27H,3-6,9,15,21-22H2,1-2H3/b16-14+/t23?,24-/m0/s1
InChIKeyZFXLYRQZAALFCV-HXXXTPIOSA-N
MW541.18 g/mol
LogP6.58
Rot. Bonds16

About [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene

[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene (PubChem CID 11103513) has the molecular formula C27H37ClO5S2 and a molecular weight of 541.18 g/mol. Its IUPAC name is [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene.

Molecular Properties

Compound Name[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
PubChem CID11103513
Molecular FormulaC27H37ClO5S2
Molecular Weight541.18 g/mol
Exact Mass540.18
IUPAC Name[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
SMILESCCCCCC[C@@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(/C=C/CCl)CC
InChIInChI=1S/C27H37ClO5S2/c1-3-5-6-9-15-24(33-23(4-2)16-14-21-28)22-27(34(29,30)25-17-10-7-11-18-25)35(31,32)26-19-12-8-13-20-26/h7-8,10-14,16-20,23-24,27H,3-6,9,15,21-22H2,1-2H3/b16-14+/t23?,24-/m0/s1
InChIKeyZFXLYRQZAALFCV-HXXXTPIOSA-N
XLogP6.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168
3,3-Bis(benzenesulfonyl)-2-ethenyloxane
CID 11761019
[(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
[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
CID 134979360
[(1R,2R)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
CID 134979644
[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979645
[(3R,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
CID 134979646
2-(6-Ethoxytridecylsulfanyl)ethylsulfonylbenzene
CID 151642863
ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate
CID 11017205
2-[5,5-Bis(benzenesulfonyl)pentyl]oxirane
CID 13776907
[(1E,3Z)-4-(benzenesulfonyl)-5-methoxyhexa-1,3-dienyl]sulfonylbenzene
CID 15092081

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene?
The IUPAC name of [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene (CID 11103513) is [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene.
What is the SMILES notation for [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene?
The canonical SMILES for [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene is CCCCCC[C@@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(/C=C/CCl)CC.
What is the InChIKey of [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene?
The InChIKey is ZFXLYRQZAALFCV-HXXXTPIOSA-N. The full InChI is InChI=1S/C27H37ClO5S2/c1-3-5-6-9-15-24(33-23(4-2)16-14-21-28)22-27(34(29,30)25-17-10-7-11-18-25)35(31,32)26-19-12-8-13-20-26/h7-8,10-14,16-20,23-24,27H,3-6,9,15,21-22H2,1-2H3/b16-14+/t23?,24-/m0/s1.
What are the key properties of [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene?
[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene has a molecular weight of 541.18 g/mol, XLogP of 6.58, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene is sourced from PubChem (CID 11103513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).