ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid

C6H12O6S2 — CID 175807868

IUPACethenyl methanesulfonate;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.C=COS(C)(=O)=O
InChIInChI=1S/2C3H6O3S/c1-3-6-7(2,4)5;1-2-3-7(4,5)6/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6)
InChIKeyXWZOPCMKGVDWFM-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.17
Rot. Bonds4

About ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid

ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid (PubChem CID 175807868) has the molecular formula C6H12O6S2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Nameethenyl methanesulfonate;prop-2-ene-1-sulfonic acid
PubChem CID175807868
Molecular FormulaC6H12O6S2
Molecular Weight244.29 g/mol
Exact Mass244.01
IUPAC Nameethenyl methanesulfonate;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.C=COS(C)(=O)=O
InChIInChI=1S/2C3H6O3S/c1-3-6-7(2,4)5;1-2-3-7(4,5)6/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6)
InChIKeyXWZOPCMKGVDWFM-UHFFFAOYSA-N
XLogP0.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

phosphane;prop-2-ene-1-sulfonic acid
CID 87475193
nickel;prop-2-ene-1-sulfonic acid
CID 87111330
ethenol;prop-2-ene-1-sulfonic acid
CID 174528992
cesium;hydride;prop-2-ene-1-sulfonic acid
CID 173073935
trisodium;hydride;pentakis(prop-2-ene-1-sulfonic acid)
CID 173239451
sodium;prop-1-ene;prop-2-ene-1-sulfonic acid
CID 88807724
ethenesulfonic acid;prop-2-ene-1-sulfonic acid
CID 87136700
prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol
CID 155045725
dihydroxy(oxo)phosphanium;prop-2-ene-1-sulfonic acid
CID 87348389
sodium;prop-2-ene-1-sulfonic acid;trifluoromethane
CID 174596418
ethane;ethenyl hydrogen sulfate;sulfuric acid
CID 175600765
prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium
CID 88536950

Frequently Asked Questions

What is the IUPAC name of ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid?
The IUPAC name of ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid (CID 175807868) is ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid?
The canonical SMILES for ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.C=COS(C)(=O)=O.
What is the InChIKey of ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid?
The InChIKey is XWZOPCMKGVDWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O3S/c1-3-6-7(2,4)5;1-2-3-7(4,5)6/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6).
What are the key properties of ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid?
ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid has a molecular weight of 244.29 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 175807868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).