[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate

C18H25NO7S — CID 71308491

IUPAC[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
SMILESC=CCOC(=O)CC[C@H]([NH3+])C(=O)OCC=C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKeyCXIWDQLHGWDUTO-FVGYRXGTSA-N
MW399.47 g/mol
LogP0.73
Rot. Bonds9

About [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate

[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate (PubChem CID 71308491) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
PubChem CID71308491
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
SMILESC=CCOC(=O)CC[C@H]([NH3+])C(=O)OCC=C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
InChIKeyCXIWDQLHGWDUTO-FVGYRXGTSA-N
XLogP0.73
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate (CID 71308491) is [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate is C=CCOC(=O)CC[C@H]([NH3+])C(=O)OCC=C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate?
The InChIKey is CXIWDQLHGWDUTO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1.
What are the key properties of [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate?
[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate has a molecular weight of 399.47 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 71308491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).