2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

C34H42N2O8S2 — CID 53239492

IUPAC2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H42N2O8S2/c1-26(2)12-10-13-27(3)14-11-15-28(4)20-25-45-31-19-9-8-18-30(31)34(37)43-24-22-41-21-23-42-32-33(36(38)44-35-32)46(39,40)29-16-6-5-7-17-29/h5-9,12,14,16-20H,10-11,13,15,21-25H2,1-4H3/b27-14+,28-20+
InChIKeyRXNIVPDZUCRYJX-VSICBDRASA-N
MW670.85 g/mol
LogP6.90
Rot. Bonds19

About 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (PubChem CID 53239492) has the molecular formula C34H42N2O8S2 and a molecular weight of 670.85 g/mol. Its IUPAC name is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
PubChem CID53239492
Molecular FormulaC34H42N2O8S2
Molecular Weight670.85 g/mol
Exact Mass670.24
IUPAC Name2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H42N2O8S2/c1-26(2)12-10-13-27(3)14-11-15-28(4)20-25-45-31-19-9-8-18-30(31)34(37)43-24-22-41-21-23-42-32-33(36(38)44-35-32)46(39,40)29-16-6-5-7-17-29/h5-9,12,14,16-20H,10-11,13,15,21-25H2,1-4H3/b27-14+,28-20+
InChIKeyRXNIVPDZUCRYJX-VSICBDRASA-N
XLogP6.90
TPSA131.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate with MolForge

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Related Compounds

2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl (2S)-1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]pyrrolidine-2-carboxylate
CID 46845839
4-diethoxyphosphoryloxybutyl 2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoate
CID 123684102
N-[2-(2-aminoethoxy)ethyl]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzamide
CID 73056469
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-N,N-dimethylethanamine
CID 10470819
3-(benzenesulfonyl)-4-hexoxy-2-oxido-1,2,5-oxadiazol-2-ium
CID 46899560
ethyl 2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]acetate
CID 44561691
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
CID 10339515
2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl 4-[6,7-dimethoxy-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
CID 56679116

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The IUPAC name of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (CID 53239492) is 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.
What is the SMILES notation for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The canonical SMILES for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The InChIKey is RXNIVPDZUCRYJX-VSICBDRASA-N. The full InChI is InChI=1S/C34H42N2O8S2/c1-26(2)12-10-13-27(3)14-11-15-28(4)20-25-45-31-19-9-8-18-30(31)34(37)43-24-22-41-21-23-42-32-33(36(38)44-35-32)46(39,40)29-16-6-5-7-17-29/h5-9,12,14,16-20H,10-11,13,15,21-25H2,1-4H3/b27-14+,28-20+.
What are the key properties of 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate has a molecular weight of 670.85 g/mol, XLogP of 6.90, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is sourced from PubChem (CID 53239492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).