3-sulfonatosulfanylprop-1-ene

C3H5O3S2- — CID 59479946

IUPAC3-sulfonatosulfanylprop-1-ene
SMILESC=CCSS(=O)(=O)[O-]
InChIInChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1
InChIKeyXYSGBMFRWBTULR-UHFFFAOYSA-M
MW153.20 g/mol
LogP0.37
Rot. Bonds3

About 3-sulfonatosulfanylprop-1-ene

3-sulfonatosulfanylprop-1-ene (PubChem CID 59479946) has the molecular formula C3H5O3S2- and a molecular weight of 153.20 g/mol. Its IUPAC name is 3-sulfonatosulfanylprop-1-ene.

Molecular Properties

Compound Name3-sulfonatosulfanylprop-1-ene
PubChem CID59479946
Molecular FormulaC3H5O3S2-
Molecular Weight153.20 g/mol
Exact Mass152.97
IUPAC Name3-sulfonatosulfanylprop-1-ene
SMILESC=CCSS(=O)(=O)[O-]
InChIInChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1
InChIKeyXYSGBMFRWBTULR-UHFFFAOYSA-M
XLogP0.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfonatosulfanylprop-1-ene?
The IUPAC name of 3-sulfonatosulfanylprop-1-ene (CID 59479946) is 3-sulfonatosulfanylprop-1-ene.
What is the SMILES notation for 3-sulfonatosulfanylprop-1-ene?
The canonical SMILES for 3-sulfonatosulfanylprop-1-ene is C=CCSS(=O)(=O)[O-].
What is the InChIKey of 3-sulfonatosulfanylprop-1-ene?
The InChIKey is XYSGBMFRWBTULR-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1.
What are the key properties of 3-sulfonatosulfanylprop-1-ene?
3-sulfonatosulfanylprop-1-ene has a molecular weight of 153.20 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfonatosulfanylprop-1-ene is sourced from PubChem (CID 59479946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).