butanedioic acid;dimethyl sulfate

C6H12O8S — CID 159716161

IUPACbutanedioic acid;dimethyl sulfate
SMILESCOS(=O)(=O)OC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C2H6O4S/c5-3(6)1-2-4(7)8;1-5-7(3,4)6-2/h1-2H2,(H,5,6)(H,7,8);1-2H3
InChIKeyMZLNWKHIDXEODT-UHFFFAOYSA-N
MW244.22 g/mol
LogP-0.54
Rot. Bonds5

About butanedioic acid;dimethyl sulfate

butanedioic acid;dimethyl sulfate (PubChem CID 159716161) has the molecular formula C6H12O8S and a molecular weight of 244.22 g/mol. Its IUPAC name is butanedioic acid;dimethyl sulfate.

Molecular Properties

Compound Namebutanedioic acid;dimethyl sulfate
PubChem CID159716161
Molecular FormulaC6H12O8S
Molecular Weight244.22 g/mol
Exact Mass244.03
IUPAC Namebutanedioic acid;dimethyl sulfate
SMILESCOS(=O)(=O)OC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C2H6O4S/c5-3(6)1-2-4(7)8;1-5-7(3,4)6-2/h1-2H2,(H,5,6)(H,7,8);1-2H3
InChIKeyMZLNWKHIDXEODT-UHFFFAOYSA-N
XLogP-0.54
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;dimethyl sulfate?
The IUPAC name of butanedioic acid;dimethyl sulfate (CID 159716161) is butanedioic acid;dimethyl sulfate.
What is the SMILES notation for butanedioic acid;dimethyl sulfate?
The canonical SMILES for butanedioic acid;dimethyl sulfate is COS(=O)(=O)OC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;dimethyl sulfate?
The InChIKey is MZLNWKHIDXEODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C2H6O4S/c5-3(6)1-2-4(7)8;1-5-7(3,4)6-2/h1-2H2,(H,5,6)(H,7,8);1-2H3.
What are the key properties of butanedioic acid;dimethyl sulfate?
butanedioic acid;dimethyl sulfate has a molecular weight of 244.22 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;dimethyl sulfate is sourced from PubChem (CID 159716161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).