2-(diformylamino)ethanesulfonic acid;methane

C6H15NO5S — CID 90144885

IUPAC2-(diformylamino)ethanesulfonic acid;methane
SMILESC.C.O=CN(C=O)CCS(=O)(=O)O
InChIInChI=1S/C4H7NO5S.2CH4/c6-3-5(4-7)1-2-11(8,9)10;;/h3-4H,1-2H2,(H,8,9,10);2*1H4
InChIKeyCOBHYHFOQDCBRB-UHFFFAOYSA-N
MW213.25 g/mol
LogP-0.24
Rot. Bonds5

About 2-(diformylamino)ethanesulfonic acid;methane

2-(diformylamino)ethanesulfonic acid;methane (PubChem CID 90144885) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-(diformylamino)ethanesulfonic acid;methane.

Molecular Properties

Compound Name2-(diformylamino)ethanesulfonic acid;methane
PubChem CID90144885
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name2-(diformylamino)ethanesulfonic acid;methane
SMILESC.C.O=CN(C=O)CCS(=O)(=O)O
InChIInChI=1S/C4H7NO5S.2CH4/c6-3-5(4-7)1-2-11(8,9)10;;/h3-4H,1-2H2,(H,8,9,10);2*1H4
InChIKeyCOBHYHFOQDCBRB-UHFFFAOYSA-N
XLogP-0.24
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diformylamino)ethanesulfonic acid;methane?
The IUPAC name of 2-(diformylamino)ethanesulfonic acid;methane (CID 90144885) is 2-(diformylamino)ethanesulfonic acid;methane.
What is the SMILES notation for 2-(diformylamino)ethanesulfonic acid;methane?
The canonical SMILES for 2-(diformylamino)ethanesulfonic acid;methane is C.C.O=CN(C=O)CCS(=O)(=O)O.
What is the InChIKey of 2-(diformylamino)ethanesulfonic acid;methane?
The InChIKey is COBHYHFOQDCBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5S.2CH4/c6-3-5(4-7)1-2-11(8,9)10;;/h3-4H,1-2H2,(H,8,9,10);2*1H4.
What are the key properties of 2-(diformylamino)ethanesulfonic acid;methane?
2-(diformylamino)ethanesulfonic acid;methane has a molecular weight of 213.25 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diformylamino)ethanesulfonic acid;methane is sourced from PubChem (CID 90144885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).