3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one

C12H23NO5S — CID 134346457

IUPAC3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one
SMILESCC1=COC1=O.CC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H19NO3S.C4H4O2/c1-5-9(3,4)8(2)6-7-13(10,11)12;1-3-2-6-4(3)5/h8H,5-7H2,1-4H3;2H,1H3
InChIKeyZKHLGYHVZWYOBP-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.85
Rot. Bonds5

About 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one

3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one (PubChem CID 134346457) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one.

Molecular Properties

Compound Name3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one
PubChem CID134346457
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one
SMILESCC1=COC1=O.CC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H19NO3S.C4H4O2/c1-5-9(3,4)8(2)6-7-13(10,11)12;1-3-2-6-4(3)5/h8H,5-7H2,1-4H3;2H,1H3
InChIKeyZKHLGYHVZWYOBP-UHFFFAOYSA-N
XLogP0.85
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl(trimethyl)azanium;3-methyloxet-2-one
CID 70424422
3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
CID 21393072
3-methylpentane-1-sulfonate
CID 22945238
lithium 3-methylbutane-1-sulfonate
CID 122481809
3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
CID 134346705
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
3-[dimethyl(3-prop-2-enoyloxybutyl)azaniumyl]butane-1-sulfonate
CID 134346480
lithium propane-1-sulfonate
CID 131984534
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
4,4-difluorobutane-1-sulfonate;dimethylazanium
CID 134206809
sodium 3-butylheptane-1-sulfonate
CID 175269383
hydron;2-(triethylazaniumyl)ethanesulfonate
CID 101285365

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one?
The IUPAC name of 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one (CID 134346457) is 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one.
What is the SMILES notation for 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one?
The canonical SMILES for 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one is CC1=COC1=O.CC[N+](C)(C)C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one?
The InChIKey is ZKHLGYHVZWYOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S.C4H4O2/c1-5-9(3,4)8(2)6-7-13(10,11)12;1-3-2-6-4(3)5/h8H,5-7H2,1-4H3;2H,1H3.
What are the key properties of 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one?
3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one has a molecular weight of 293.38 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(dimethyl)azaniumyl]butane-1-sulfonate;3-methyloxet-2-one is sourced from PubChem (CID 134346457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).