azane;2-prop-2-enyl-2-sulfobutanedioic acid

C7H16N2O7S — CID 173127271

IUPACazane;2-prop-2-enyl-2-sulfobutanedioic acid
SMILESC=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C7H10O7S.2H3N/c1-2-3-7(6(10)11,4-5(8)9)15(12,13)14;;/h2H,1,3-4H2,(H,8,9)(H,10,11)(H,12,13,14);2*1H3
InChIKeyYNNGLZLXEAEJOA-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.07
Rot. Bonds6

About azane;2-prop-2-enyl-2-sulfobutanedioic acid

azane;2-prop-2-enyl-2-sulfobutanedioic acid (PubChem CID 173127271) has the molecular formula C7H16N2O7S and a molecular weight of 272.28 g/mol. Its IUPAC name is azane;2-prop-2-enyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Nameazane;2-prop-2-enyl-2-sulfobutanedioic acid
PubChem CID173127271
Molecular FormulaC7H16N2O7S
Molecular Weight272.28 g/mol
Exact Mass272.07
IUPAC Nameazane;2-prop-2-enyl-2-sulfobutanedioic acid
SMILESC=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.N.N
InChIInChI=1S/C7H10O7S.2H3N/c1-2-3-7(6(10)11,4-5(8)9)15(12,13)14;;/h2H,1,3-4H2,(H,8,9)(H,10,11)(H,12,13,14);2*1H3
InChIKeyYNNGLZLXEAEJOA-UHFFFAOYSA-N
XLogP0.07
TPSA198.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 173193298
CID 173193298
2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
CID 173325202
2-decyl-2-sulfobutanedioic acid
CID 19078855
2-hydroxyacetic acid;2-hydroxy-2-prop-2-enylpent-4-enoic acid
CID 88654397
3-methoxycarbonyl-3-sulfohept-5-enoic acid
CID 141257436
2-pent-4-enoxy-2-sulfobutanedioic acid
CID 87520971
but-3-ene-1,1,1-tricarboxylic acid
CID 59237686
2-octyl-2-prop-2-enoxysulfonylbutanedioic acid
CID 87552861
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
but-3-enoic acid;sulfuric acid
CID 87373537
magnesium;2,2-disulfobutanedioic acid;hydride
CID 175074365
4-(aminomethyl)hepta-1,6-diene-4-sulfonic acid
CID 22000775

Frequently Asked Questions

What is the IUPAC name of azane;2-prop-2-enyl-2-sulfobutanedioic acid?
The IUPAC name of azane;2-prop-2-enyl-2-sulfobutanedioic acid (CID 173127271) is azane;2-prop-2-enyl-2-sulfobutanedioic acid.
What is the SMILES notation for azane;2-prop-2-enyl-2-sulfobutanedioic acid?
The canonical SMILES for azane;2-prop-2-enyl-2-sulfobutanedioic acid is C=CCC(CC(=O)O)(C(=O)O)S(=O)(=O)O.N.N.
What is the InChIKey of azane;2-prop-2-enyl-2-sulfobutanedioic acid?
The InChIKey is YNNGLZLXEAEJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7S.2H3N/c1-2-3-7(6(10)11,4-5(8)9)15(12,13)14;;/h2H,1,3-4H2,(H,8,9)(H,10,11)(H,12,13,14);2*1H3.
What are the key properties of azane;2-prop-2-enyl-2-sulfobutanedioic acid?
azane;2-prop-2-enyl-2-sulfobutanedioic acid has a molecular weight of 272.28 g/mol, XLogP of 0.07, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-prop-2-enyl-2-sulfobutanedioic acid is sourced from PubChem (CID 173127271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).