3-oxo-3-propoxyprop-1-ene-1-sulfonic acid

C6H10O5S — CID 54108023

IUPAC3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
SMILESCCCOC(=O)C=CS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-2-4-11-6(7)3-5-12(8,9)10/h3,5H,2,4H2,1H3,(H,8,9,10)
InChIKeyNFDBFFDBPSQELO-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.34
Rot. Bonds4

About 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid

3-oxo-3-propoxyprop-1-ene-1-sulfonic acid (PubChem CID 54108023) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
PubChem CID54108023
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-oxo-3-propoxyprop-1-ene-1-sulfonic acid
SMILESCCCOC(=O)C=CS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-2-4-11-6(7)3-5-12(8,9)10/h3,5H,2,4H2,1H3,(H,8,9,10)
InChIKeyNFDBFFDBPSQELO-UHFFFAOYSA-N
XLogP0.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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ditetradecyl (Z)-but-2-enedioate;sulfuric acid
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2-propoxyethenesulfonic acid
CID 76548154
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
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propyl 3-(ethylamino)prop-2-enoate
CID 141042047
propyl 3-(methylamino)prop-2-enoate;hydrochloride
CID 141042044
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
propyl hepta-2,4,6-trienoate
CID 91134520
propyl 5-methyl-4-oxohexa-2,5-dienoate
CID 175550756
N,N-dimethylmethanamine;methyl hydrogen sulfate;propyl prop-2-enoate
CID 87758243

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid?
The IUPAC name of 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid (CID 54108023) is 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid.
What is the SMILES notation for 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid?
The canonical SMILES for 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid is CCCOC(=O)C=CS(=O)(=O)O.
What is the InChIKey of 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid?
The InChIKey is NFDBFFDBPSQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-2-4-11-6(7)3-5-12(8,9)10/h3,5H,2,4H2,1H3,(H,8,9,10).
What are the key properties of 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid?
3-oxo-3-propoxyprop-1-ene-1-sulfonic acid has a molecular weight of 194.21 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-propoxyprop-1-ene-1-sulfonic acid is sourced from PubChem (CID 54108023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).