[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate

C17H21NO7S — CID 70676573

IUPAC[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate
SMILESC/C(CCC1C(=O)OC(C)(C)OC1=O)=N\OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO7S/c1-11-5-8-13(9-6-11)26(21,22)25-18-12(2)7-10-14-15(19)23-17(3,4)24-16(14)20/h5-6,8-9,14H,7,10H2,1-4H3/b18-12+
InChIKeySSCFLMSTCXNRJY-LDADJPATSA-N
MW383.42 g/mol
LogP2.31
Rot. Bonds6

About [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate

[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate (PubChem CID 70676573) has the molecular formula C17H21NO7S and a molecular weight of 383.42 g/mol. Its IUPAC name is [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate
PubChem CID70676573
Molecular FormulaC17H21NO7S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate
SMILESC/C(CCC1C(=O)OC(C)(C)OC1=O)=N\OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO7S/c1-11-5-8-13(9-6-11)26(21,22)25-18-12(2)7-10-14-15(19)23-17(3,4)24-16(14)20/h5-6,8-9,14H,7,10H2,1-4H3/b18-12+
InChIKeySSCFLMSTCXNRJY-LDADJPATSA-N
XLogP2.31
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
CID 70678075
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[1-(5-methyl-3-pyridinyl)ethylideneamino] 4-methylbenzenesulfonate
CID 72519095
[(Z)-[(1R,6R)-4,7,7-trimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enylidene]amino] 4-methylbenzenesulfonate
CID 7314284
(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-(4-methylphenyl)iodanium
CID 87562106
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[(3S,4S)-1,6-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(4-methylphenyl)sulfonyloxyhexan-3-yl] 4-methylbenzenesulfonate
CID 10841654
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butyl 4-methylbenzenesulfonate
CID 12770866
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate (CID 70676573) is [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate is C/C(CCC1C(=O)OC(C)(C)OC1=O)=N\OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate?
The InChIKey is SSCFLMSTCXNRJY-LDADJPATSA-N. The full InChI is InChI=1S/C17H21NO7S/c1-11-5-8-13(9-6-11)26(21,22)25-18-12(2)7-10-14-15(19)23-17(3,4)24-16(14)20/h5-6,8-9,14H,7,10H2,1-4H3/b18-12+.
What are the key properties of [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate?
[(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate has a molecular weight of 383.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-ylideneamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 70676573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).