sulfanyl 1-oxoprop-2-ene-1-sulfonate

C3H4O4S2 — CID 152566447

IUPACsulfanyl 1-oxoprop-2-ene-1-sulfonate
SMILESC=CC(=O)S(=O)(=O)OS
InChIInChI=1S/C3H4O4S2/c1-2-3(4)9(5,6)7-8/h2,8H,1H2
InChIKeyYQOVAUJFCMDSQS-UHFFFAOYSA-N
MW168.19 g/mol
LogP-0.11
Rot. Bonds2

About sulfanyl 1-oxoprop-2-ene-1-sulfonate

sulfanyl 1-oxoprop-2-ene-1-sulfonate (PubChem CID 152566447) has the molecular formula C3H4O4S2 and a molecular weight of 168.19 g/mol. Its IUPAC name is sulfanyl 1-oxoprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesulfanyl 1-oxoprop-2-ene-1-sulfonate
PubChem CID152566447
Molecular FormulaC3H4O4S2
Molecular Weight168.19 g/mol
Exact Mass167.96
IUPAC Namesulfanyl 1-oxoprop-2-ene-1-sulfonate
SMILESC=CC(=O)S(=O)(=O)OS
InChIInChI=1S/C3H4O4S2/c1-2-3(4)9(5,6)7-8/h2,8H,1H2
InChIKeyYQOVAUJFCMDSQS-UHFFFAOYSA-N
XLogP-0.11
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-oxoprop-2-ene-1-sulfonate
CID 141377437
prop-1-ene;sulfanyl prop-2-enoate
CID 159134207
prop-2-enoic acid;sulfooxy hydrogen sulfate
CID 174946242
prop-2-enoate sulfate
CID 18971000
bis(prop-2-enethioic S-acid);zinc
CID 87206809
prop-2-enoic acid;sulfanol
CID 159751366
prop-2-enamide;ruthenium
CID 90254548
methyl prop-2-enoate;sulfuric acid
CID 174506127
azane;prop-2-enoic acid;sulfooxy hydrogen sulfate
CID 175090513
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
prop-1-ene;sulfo hydrogen sulfate
CID 158163736

Frequently Asked Questions

What is the IUPAC name of sulfanyl 1-oxoprop-2-ene-1-sulfonate?
The IUPAC name of sulfanyl 1-oxoprop-2-ene-1-sulfonate (CID 152566447) is sulfanyl 1-oxoprop-2-ene-1-sulfonate.
What is the SMILES notation for sulfanyl 1-oxoprop-2-ene-1-sulfonate?
The canonical SMILES for sulfanyl 1-oxoprop-2-ene-1-sulfonate is C=CC(=O)S(=O)(=O)OS.
What is the InChIKey of sulfanyl 1-oxoprop-2-ene-1-sulfonate?
The InChIKey is YQOVAUJFCMDSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4S2/c1-2-3(4)9(5,6)7-8/h2,8H,1H2.
What are the key properties of sulfanyl 1-oxoprop-2-ene-1-sulfonate?
sulfanyl 1-oxoprop-2-ene-1-sulfonate has a molecular weight of 168.19 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 1-oxoprop-2-ene-1-sulfonate is sourced from PubChem (CID 152566447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).