3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate

C14H21NO4S — CID 173418484

IUPAC3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate
SMILESCCCC=NOCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-10-15-18-11-5-12-19-20(16,17)14-8-6-13(2)7-9-14/h6-10H,3-5,11-12H2,1-2H3
InChIKeyNWSLXMZCWIFCRZ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.89
Rot. Bonds9

About 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate

3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate (PubChem CID 173418484) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate
PubChem CID173418484
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate
SMILESCCCC=NOCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO4S/c1-3-4-10-15-18-11-5-12-19-20(16,17)14-8-6-13(2)7-9-14/h6-10H,3-5,11-12H2,1-2H3
InChIKeyNWSLXMZCWIFCRZ-UHFFFAOYSA-N
XLogP2.89
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671

Frequently Asked Questions

What is the IUPAC name of 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate (CID 173418484) is 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate is CCCC=NOCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate?
The InChIKey is NWSLXMZCWIFCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-4-10-15-18-11-5-12-19-20(16,17)14-8-6-13(2)7-9-14/h6-10H,3-5,11-12H2,1-2H3.
What are the key properties of 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate?
3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate has a molecular weight of 299.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylideneamino)oxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 173418484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).