cyanamide;2-sulfobutanedioic acid

C5H8N2O7S — CID 172826907

IUPACcyanamide;2-sulfobutanedioic acid
SMILESN#CN.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.CH2N2/c5-3(6)1-2(4(7)8)12(9,10)11;2-1-3/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H2
InChIKeyUZMBWZPIUZJQSV-UHFFFAOYSA-N
MW240.19 g/mol
LogP-1.77
Rot. Bonds4

About cyanamide;2-sulfobutanedioic acid

cyanamide;2-sulfobutanedioic acid (PubChem CID 172826907) has the molecular formula C5H8N2O7S and a molecular weight of 240.19 g/mol. Its IUPAC name is cyanamide;2-sulfobutanedioic acid.

Molecular Properties

Compound Namecyanamide;2-sulfobutanedioic acid
PubChem CID172826907
Molecular FormulaC5H8N2O7S
Molecular Weight240.19 g/mol
Exact Mass240.01
IUPAC Namecyanamide;2-sulfobutanedioic acid
SMILESN#CN.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.CH2N2/c5-3(6)1-2(4(7)8)12(9,10)11;2-1-3/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H2
InChIKeyUZMBWZPIUZJQSV-UHFFFAOYSA-N
XLogP-1.77
TPSA178.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfobutanedioic acid;hydrate
CID 87187855
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
prop-2-enoic acid;2-sulfobutanedioic acid
CID 88775821
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
dodecanamide;2-sulfobutanedioic acid
CID 22635291
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
2-hydroxysulfonothioylbutanedioic acid
CID 159845011

Frequently Asked Questions

What is the IUPAC name of cyanamide;2-sulfobutanedioic acid?
The IUPAC name of cyanamide;2-sulfobutanedioic acid (CID 172826907) is cyanamide;2-sulfobutanedioic acid.
What is the SMILES notation for cyanamide;2-sulfobutanedioic acid?
The canonical SMILES for cyanamide;2-sulfobutanedioic acid is N#CN.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of cyanamide;2-sulfobutanedioic acid?
The InChIKey is UZMBWZPIUZJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O7S.CH2N2/c5-3(6)1-2(4(7)8)12(9,10)11;2-1-3/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H2.
What are the key properties of cyanamide;2-sulfobutanedioic acid?
cyanamide;2-sulfobutanedioic acid has a molecular weight of 240.19 g/mol, XLogP of -1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;2-sulfobutanedioic acid is sourced from PubChem (CID 172826907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).