prop-2-enoic acid;2-sulfobutanedioic acid

C7H10O9S — CID 88775821

IUPACprop-2-enoic acid;2-sulfobutanedioic acid
SMILESC=CC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.C3H4O2/c5-3(6)1-2(4(7)8)12(9,10)11;1-2-3(4)5/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H,1H2,(H,4,5)
InChIKeyPGUSXNGISPLHMZ-UHFFFAOYSA-N
MW270.22 g/mol
LogP-0.94
Rot. Bonds5

About prop-2-enoic acid;2-sulfobutanedioic acid

prop-2-enoic acid;2-sulfobutanedioic acid (PubChem CID 88775821) has the molecular formula C7H10O9S and a molecular weight of 270.22 g/mol. Its IUPAC name is prop-2-enoic acid;2-sulfobutanedioic acid.

Molecular Properties

Compound Nameprop-2-enoic acid;2-sulfobutanedioic acid
PubChem CID88775821
Molecular FormulaC7H10O9S
Molecular Weight270.22 g/mol
Exact Mass270.00
IUPAC Nameprop-2-enoic acid;2-sulfobutanedioic acid
SMILESC=CC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H6O7S.C3H4O2/c5-3(6)1-2(4(7)8)12(9,10)11;1-2-3(4)5/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H,1H2,(H,4,5)
InChIKeyPGUSXNGISPLHMZ-UHFFFAOYSA-N
XLogP-0.94
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
2-sulfobutanedioic acid;undec-10-enoic acid
CID 87708260
disodium;hydride;phosphoric acid;2-sulfobutanedioic acid
CID 174265305
cyanamide;2-sulfobutanedioic acid
CID 172826907
disodium;hydrogen phosphate;2-sulfobutanedioic acid
CID 172737600
4-amino-4-oxobutanoic acid;2-sulfobutanedioic acid
CID 157095535
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
2-aminoethanesulfonic acid;methane;2-sulfobutanedioic acid
CID 174886730
2-hydroxyethyl(trimethyl)azanium;2-sulfobutanedioic acid
CID 135221506
2-hydroxysulfonothioylbutanedioic acid
CID 159845011
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;2-sulfobutanedioic acid?
The IUPAC name of prop-2-enoic acid;2-sulfobutanedioic acid (CID 88775821) is prop-2-enoic acid;2-sulfobutanedioic acid.
What is the SMILES notation for prop-2-enoic acid;2-sulfobutanedioic acid?
The canonical SMILES for prop-2-enoic acid;2-sulfobutanedioic acid is C=CC(=O)O.O=C(O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of prop-2-enoic acid;2-sulfobutanedioic acid?
The InChIKey is PGUSXNGISPLHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O7S.C3H4O2/c5-3(6)1-2(4(7)8)12(9,10)11;1-2-3(4)5/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;2-sulfobutanedioic acid?
prop-2-enoic acid;2-sulfobutanedioic acid has a molecular weight of 270.22 g/mol, XLogP of -0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;2-sulfobutanedioic acid is sourced from PubChem (CID 88775821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).