sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate

C10H19NaO7S — CID 174583962

IUPACsodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate
SMILESCOC(=O)C(CC(=O)OCC(C)C)S(=O)(=O)OC.[H-].[Na+]
InChIInChI=1S/C10H18O7S.Na.H/c1-7(2)6-17-9(11)5-8(10(12)15-3)18(13,14)16-4;;/h7-8H,5-6H2,1-4H3;;/q;+1;-1
InChIKeyFJQWNFHFNWFGRV-UHFFFAOYSA-N
MW306.31 g/mol
LogP-2.79
Rot. Bonds7

About sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate

sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate (PubChem CID 174583962) has the molecular formula C10H19NaO7S and a molecular weight of 306.31 g/mol. Its IUPAC name is sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate.

Molecular Properties

Compound Namesodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate
PubChem CID174583962
Molecular FormulaC10H19NaO7S
Molecular Weight306.31 g/mol
Exact Mass306.07
IUPAC Namesodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate
SMILESCOC(=O)C(CC(=O)OCC(C)C)S(=O)(=O)OC.[H-].[Na+]
InChIInChI=1S/C10H18O7S.Na.H/c1-7(2)6-17-9(11)5-8(10(12)15-3)18(13,14)16-4;;/h7-8H,5-6H2,1-4H3;;/q;+1;-1
InChIKeyFJQWNFHFNWFGRV-UHFFFAOYSA-N
XLogP-2.79
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-2.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
CID 91002470
1,4-dimethoxy-1,4-dioxobutane-2-sulfonate
CID 20670459
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 3-hydroxy-4-methylsulfonyloxybutanoate
CID 15037034
sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride
CID 173324530
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
methane;2-methylpropyl 2-(methylamino)acetate
CID 162173386
2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate
CID 170250816
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
2-methylpropyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6420840

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate?
The IUPAC name of sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate (CID 174583962) is sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate.
What is the SMILES notation for sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate?
The canonical SMILES for sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate is COC(=O)C(CC(=O)OCC(C)C)S(=O)(=O)OC.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate?
The InChIKey is FJQWNFHFNWFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S.Na.H/c1-7(2)6-17-9(11)5-8(10(12)15-3)18(13,14)16-4;;/h7-8H,5-6H2,1-4H3;;/q;+1;-1.
What are the key properties of sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate?
sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate has a molecular weight of 306.31 g/mol, XLogP of -2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-O-methyl 4-O-(2-methylpropyl) 2-methoxysulfonylbutanedioate is sourced from PubChem (CID 174583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).