[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate

C25H33NO5S — CID 118492134

IUPAC[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate
SMILESCCO/N=C1\CCc2cc(OCCC(C)(C)CCOS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C25H33NO5S/c1-5-30-26-24-13-8-20-18-21(9-12-23(20)24)29-16-14-25(3,4)15-17-31-32(27,28)22-10-6-19(2)7-11-22/h6-7,9-12,18H,5,8,13-17H2,1-4H3/b26-24+
InChIKeyCCYPVYLKIACSPY-SHHOIMCASA-N
MW459.61 g/mol
LogP5.27
Rot. Bonds11

About [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate

[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate (PubChem CID 118492134) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate
PubChem CID118492134
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate
SMILESCCO/N=C1\CCc2cc(OCCC(C)(C)CCOS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C25H33NO5S/c1-5-30-26-24-13-8-20-18-21(9-12-23(20)24)29-16-14-25(3,4)15-17-31-32(27,28)22-10-6-19(2)7-11-22/h6-7,9-12,18H,5,8,13-17H2,1-4H3/b26-24+
InChIKeyCCYPVYLKIACSPY-SHHOIMCASA-N
XLogP5.27
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
CID 160653771
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
4-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3-methylpentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492171
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
5-[5-[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118492170
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate
CID 173418484

Frequently Asked Questions

What is the IUPAC name of [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate (CID 118492134) is [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate is CCO/N=C1\CCc2cc(OCCC(C)(C)CCOS(=O)(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate?
The InChIKey is CCYPVYLKIACSPY-SHHOIMCASA-N. The full InChI is InChI=1S/C25H33NO5S/c1-5-30-26-24-13-8-20-18-21(9-12-23(20)24)29-16-14-25(3,4)15-17-31-32(27,28)22-10-6-19(2)7-11-22/h6-7,9-12,18H,5,8,13-17H2,1-4H3/b26-24+.
What are the key properties of [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate?
[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate has a molecular weight of 459.61 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118492134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).