disodium;dimethyl 2-methoxysulfinylbutanedioate

C7H12Na2O6S+2 — CID 167560123

IUPACdisodium;dimethyl 2-methoxysulfinylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)S(=O)OC.[Na+].[Na+]
InChIInChI=1S/C7H12O6S.2Na/c1-11-6(8)4-5(7(9)12-2)14(10)13-3;;/h5H,4H2,1-3H3;;/q;2*+1
InChIKeyPBEMXAJMLBZOGE-UHFFFAOYSA-N
MW270.21 g/mol
LogP-6.59
Rot. Bonds5

About disodium;dimethyl 2-methoxysulfinylbutanedioate

disodium;dimethyl 2-methoxysulfinylbutanedioate (PubChem CID 167560123) has the molecular formula C7H12Na2O6S+2 and a molecular weight of 270.21 g/mol. Its IUPAC name is disodium;dimethyl 2-methoxysulfinylbutanedioate.

Molecular Properties

Compound Namedisodium;dimethyl 2-methoxysulfinylbutanedioate
PubChem CID167560123
Molecular FormulaC7H12Na2O6S+2
Molecular Weight270.21 g/mol
Exact Mass270.01
IUPAC Namedisodium;dimethyl 2-methoxysulfinylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)S(=O)OC.[Na+].[Na+]
InChIInChI=1S/C7H12O6S.2Na/c1-11-6(8)4-5(7(9)12-2)14(10)13-3;;/h5H,4H2,1-3H3;;/q;2*+1
InChIKeyPBEMXAJMLBZOGE-UHFFFAOYSA-N
XLogP-6.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-6.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
1-methoxy-1-oxobutane-2-sulfinic acid
CID 91158451
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838

Frequently Asked Questions

What is the IUPAC name of disodium;dimethyl 2-methoxysulfinylbutanedioate?
The IUPAC name of disodium;dimethyl 2-methoxysulfinylbutanedioate (CID 167560123) is disodium;dimethyl 2-methoxysulfinylbutanedioate.
What is the SMILES notation for disodium;dimethyl 2-methoxysulfinylbutanedioate?
The canonical SMILES for disodium;dimethyl 2-methoxysulfinylbutanedioate is COC(=O)CC(C(=O)OC)S(=O)OC.[Na+].[Na+].
What is the InChIKey of disodium;dimethyl 2-methoxysulfinylbutanedioate?
The InChIKey is PBEMXAJMLBZOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S.2Na/c1-11-6(8)4-5(7(9)12-2)14(10)13-3;;/h5H,4H2,1-3H3;;/q;2*+1.
What are the key properties of disodium;dimethyl 2-methoxysulfinylbutanedioate?
disodium;dimethyl 2-methoxysulfinylbutanedioate has a molecular weight of 270.21 g/mol, XLogP of -6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dimethyl 2-methoxysulfinylbutanedioate is sourced from PubChem (CID 167560123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).