prop-2-enoic acid;sulfooxy hydrogen sulfate

C3H6O10S2 — CID 174946242

IUPACprop-2-enoic acid;sulfooxy hydrogen sulfate
SMILESC=CC(=O)O.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C3H4O2.H2O8S2/c1-2-3(4)5;1-9(2,3)7-8-10(4,5)6/h2H,1H2,(H,4,5);(H,1,2,3)(H,4,5,6)
InChIKeyNTNCGKWRLKTWSN-UHFFFAOYSA-N
MW266.20 g/mol
LogP-1.20
Rot. Bonds4

About prop-2-enoic acid;sulfooxy hydrogen sulfate

prop-2-enoic acid;sulfooxy hydrogen sulfate (PubChem CID 174946242) has the molecular formula C3H6O10S2 and a molecular weight of 266.20 g/mol. Its IUPAC name is prop-2-enoic acid;sulfooxy hydrogen sulfate.

Molecular Properties

Compound Nameprop-2-enoic acid;sulfooxy hydrogen sulfate
PubChem CID174946242
Molecular FormulaC3H6O10S2
Molecular Weight266.20 g/mol
Exact Mass265.94
IUPAC Nameprop-2-enoic acid;sulfooxy hydrogen sulfate
SMILESC=CC(=O)O.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C3H4O2.H2O8S2/c1-2-3(4)5;1-9(2,3)7-8-10(4,5)6/h2H,1H2,(H,4,5);(H,1,2,3)(H,4,5,6)
InChIKeyNTNCGKWRLKTWSN-UHFFFAOYSA-N
XLogP-1.20
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;prop-2-enoic acid;sulfooxy hydrogen sulfate
CID 175090513
ethenol;prop-2-enoic acid;sulfuric acid
CID 87814043
methanesulfonic acid;prop-2-enoic acid
CID 87706639
sulfooxy hydrogen sulfate
CID 24413
disilver;bis(prop-2-enoic acid);bromide;chloride
CID 173437465
Acrylic acid potassium salt
CID 87124626
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
CID 87061462
CID 87061462
bis(prop-2-enoic acid);hydrochloride
CID 88811054
prop-2-enoic acid;pentahydrobromide
CID 172798031
prop-2-enoic acid;hydrochloride
CID 22354205

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;sulfooxy hydrogen sulfate?
The IUPAC name of prop-2-enoic acid;sulfooxy hydrogen sulfate (CID 174946242) is prop-2-enoic acid;sulfooxy hydrogen sulfate.
What is the SMILES notation for prop-2-enoic acid;sulfooxy hydrogen sulfate?
The canonical SMILES for prop-2-enoic acid;sulfooxy hydrogen sulfate is C=CC(=O)O.O=S(=O)(O)OOS(=O)(=O)O.
What is the InChIKey of prop-2-enoic acid;sulfooxy hydrogen sulfate?
The InChIKey is NTNCGKWRLKTWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.H2O8S2/c1-2-3(4)5;1-9(2,3)7-8-10(4,5)6/h2H,1H2,(H,4,5);(H,1,2,3)(H,4,5,6).
What are the key properties of prop-2-enoic acid;sulfooxy hydrogen sulfate?
prop-2-enoic acid;sulfooxy hydrogen sulfate has a molecular weight of 266.20 g/mol, XLogP of -1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;sulfooxy hydrogen sulfate is sourced from PubChem (CID 174946242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).