[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate

C22H29NO5S2 — CID 86737403

IUPAC[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate
SMILESCCCCCCc1cc(S(C)(=O)=NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)=O
InChIInChI=1S/C22H29NO5S2/c1-5-6-7-8-9-19-16-21(14-15-22(19)28-18(3)24)29(4,25)23-30(26,27)20-12-10-17(2)11-13-20/h10-16H,5-9H2,1-4H3
InChIKeyHZDZTPLVTRYOHN-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.89
Rot. Bonds9

About [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate

[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate (PubChem CID 86737403) has the molecular formula C22H29NO5S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate
PubChem CID86737403
Molecular FormulaC22H29NO5S2
Molecular Weight451.61 g/mol
Exact Mass451.15
IUPAC Name[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate
SMILESCCCCCCc1cc(S(C)(=O)=NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)=O
InChIInChI=1S/C22H29NO5S2/c1-5-6-7-8-9-19-16-21(14-15-22(19)28-18(3)24)29(4,25)23-30(26,27)20-12-10-17(2)11-13-20/h10-16H,5-9H2,1-4H3
InChIKeyHZDZTPLVTRYOHN-UHFFFAOYSA-N
XLogP4.89
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
sodium 2-acetyloxy-5-dodecylbenzenesulfonate
CID 23674838
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(4-iodo-2-octylphenyl) hydrogen carbonate
CID 54572223
3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295034
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
3-heptyl-4-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291788
4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
CID 101293821
sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
(2,4-dioctylphenyl) N-(2,4-dimethylphenyl)carbamate
CID 141284600
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880

Frequently Asked Questions

What is the IUPAC name of [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate?
The IUPAC name of [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate (CID 86737403) is [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate.
What is the SMILES notation for [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate?
The canonical SMILES for [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate is CCCCCCc1cc(S(C)(=O)=NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)=O.
What is the InChIKey of [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate?
The InChIKey is HZDZTPLVTRYOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S2/c1-5-6-7-8-9-19-16-21(14-15-22(19)28-18(3)24)29(4,25)23-30(26,27)20-12-10-17(2)11-13-20/h10-16H,5-9H2,1-4H3.
What are the key properties of [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate?
[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate has a molecular weight of 451.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate is sourced from PubChem (CID 86737403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).