nickel;prop-2-ene-1-sulfonic acid

C3H6NiO3S — CID 87111330

IUPACnickel;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.[Ni]
InChIInChI=1S/C3H6O3S.Ni/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyXNRRMBLDFQPBJR-UHFFFAOYSA-N
MW180.84 g/mol
LogP0.06
Rot. Bonds2

About nickel;prop-2-ene-1-sulfonic acid

nickel;prop-2-ene-1-sulfonic acid (PubChem CID 87111330) has the molecular formula C3H6NiO3S and a molecular weight of 180.84 g/mol. Its IUPAC name is nickel;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Namenickel;prop-2-ene-1-sulfonic acid
PubChem CID87111330
Molecular FormulaC3H6NiO3S
Molecular Weight180.84 g/mol
Exact Mass179.94
IUPAC Namenickel;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.[Ni]
InChIInChI=1S/C3H6O3S.Ni/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyXNRRMBLDFQPBJR-UHFFFAOYSA-N
XLogP0.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.84
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
ethenol;prop-2-ene-1-sulfonic acid
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cesium;hydride;prop-2-ene-1-sulfonic acid
CID 173073935
trisodium;hydride;pentakis(prop-2-ene-1-sulfonic acid)
CID 173239451
ethenesulfonic acid;prop-2-ene-1-sulfonic acid
CID 87136700
sodium;prop-1-ene;prop-2-ene-1-sulfonic acid
CID 88807724
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
ethenyl methanesulfonate;prop-2-ene-1-sulfonic acid
CID 175807868
prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium
CID 88536950
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Frequently Asked Questions

What is the IUPAC name of nickel;prop-2-ene-1-sulfonic acid?
The IUPAC name of nickel;prop-2-ene-1-sulfonic acid (CID 87111330) is nickel;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for nickel;prop-2-ene-1-sulfonic acid?
The canonical SMILES for nickel;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.[Ni].
What is the InChIKey of nickel;prop-2-ene-1-sulfonic acid?
The InChIKey is XNRRMBLDFQPBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S.Ni/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);.
What are the key properties of nickel;prop-2-ene-1-sulfonic acid?
nickel;prop-2-ene-1-sulfonic acid has a molecular weight of 180.84 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 87111330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).