sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride

C12H21NaO6S — CID 173324530

IUPACsodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride
SMILESCC(C)COC(=O)CC(C(=O)OCC(C)C)=S(=O)=O.[H-].[Na+]
InChIInChI=1S/C12H20O6S.Na.H/c1-8(2)6-17-11(13)5-10(19(15)16)12(14)18-7-9(3)4;;/h8-9H,5-7H2,1-4H3;;/q;+1;-1
InChIKeyZUYYBQIPLOTMMM-UHFFFAOYSA-N
MW316.35 g/mol
LogP-2.06
Rot. Bonds7

About sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride

sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride (PubChem CID 173324530) has the molecular formula C12H21NaO6S and a molecular weight of 316.35 g/mol. Its IUPAC name is sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride.

Molecular Properties

Compound Namesodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride
PubChem CID173324530
Molecular FormulaC12H21NaO6S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Namesodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride
SMILESCC(C)COC(=O)CC(C(=O)OCC(C)C)=S(=O)=O.[H-].[Na+]
InChIInChI=1S/C12H20O6S.Na.H/c1-8(2)6-17-11(13)5-10(19(15)16)12(14)18-7-9(3)4;;/h8-9H,5-7H2,1-4H3;;/q;+1;-1
InChIKeyZUYYBQIPLOTMMM-UHFFFAOYSA-N
XLogP-2.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
CID 54129822
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
2-methylpropyl 3-oxohexanoate
CID 162232006
methane;2-methylpropyl 2-(methylamino)acetate
CID 162173386
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840
sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate
CID 174583962
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 3-fluoropropanoate
CID 140916120

Frequently Asked Questions

What is the IUPAC name of sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride?
The IUPAC name of sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride (CID 173324530) is sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride.
What is the SMILES notation for sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride?
The canonical SMILES for sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride is CC(C)COC(=O)CC(C(=O)OCC(C)C)=S(=O)=O.[H-].[Na+].
What is the InChIKey of sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride?
The InChIKey is ZUYYBQIPLOTMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S.Na.H/c1-8(2)6-17-11(13)5-10(19(15)16)12(14)18-7-9(3)4;;/h8-9H,5-7H2,1-4H3;;/q;+1;-1.
What are the key properties of sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride?
sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride has a molecular weight of 316.35 g/mol, XLogP of -2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride is sourced from PubChem (CID 173324530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).