prop-2-ene-1-sulfonate;tetraphenylphosphanium

C27H25O3PS — CID 87367569

IUPACprop-2-ene-1-sulfonate;tetraphenylphosphanium
SMILESC=CCS(=O)(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C3H6O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-7(4,5)6/h1-20H;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyFBLRFAPUVSXARK-UHFFFAOYSA-M
MW460.54 g/mol
LogP4.02
Rot. Bonds6

About prop-2-ene-1-sulfonate;tetraphenylphosphanium

prop-2-ene-1-sulfonate;tetraphenylphosphanium (PubChem CID 87367569) has the molecular formula C27H25O3PS and a molecular weight of 460.54 g/mol. Its IUPAC name is prop-2-ene-1-sulfonate;tetraphenylphosphanium.

Molecular Properties

Compound Nameprop-2-ene-1-sulfonate;tetraphenylphosphanium
PubChem CID87367569
Molecular FormulaC27H25O3PS
Molecular Weight460.54 g/mol
Exact Mass460.13
IUPAC Nameprop-2-ene-1-sulfonate;tetraphenylphosphanium
SMILESC=CCS(=O)(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C3H6O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-7(4,5)6/h1-20H;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyFBLRFAPUVSXARK-UHFFFAOYSA-M
XLogP4.02
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;prop-2-ene-1-sulfonate;1,2-xylene
CID 122461988
4-ethenylbenzenesulfonate;tetraphenylphosphanium
CID 87934174
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
N-(4-sulfonatoiminocyclohexa-2,5-dien-1-ylidene)sulfamate;bis(tetraphenylphosphanium)
CID 139040502
palladium;tetraphenylphosphanium
CID 76575044
phenyl-(phenyl-phenylsulfanyl-prop-2-enyl-λ4-sulfanyl)sulfonyl-phenylsulfanyl-prop-2-enyl-λ4-sulfane
CID 89314171
N-[(1R)-1-phenylethyl]prop-2-ene-1-sulfonamide
CID 142953388
sodium 3-triphenylphosphaniumylbenzenesulfonate
CID 102467828
1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)
CID 88537108
tetradecakis(oxygen(2-));rhenium;tetrakis(tetraphenylphosphanium)
CID 139134309
sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene
CID 174869146
N,N-diphenylprop-2-ene-1-sulfonamide
CID 175235096

Frequently Asked Questions

What is the IUPAC name of prop-2-ene-1-sulfonate;tetraphenylphosphanium?
The IUPAC name of prop-2-ene-1-sulfonate;tetraphenylphosphanium (CID 87367569) is prop-2-ene-1-sulfonate;tetraphenylphosphanium.
What is the SMILES notation for prop-2-ene-1-sulfonate;tetraphenylphosphanium?
The canonical SMILES for prop-2-ene-1-sulfonate;tetraphenylphosphanium is C=CCS(=O)(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of prop-2-ene-1-sulfonate;tetraphenylphosphanium?
The InChIKey is FBLRFAPUVSXARK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20P.C3H6O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-7(4,5)6/h1-20H;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of prop-2-ene-1-sulfonate;tetraphenylphosphanium?
prop-2-ene-1-sulfonate;tetraphenylphosphanium has a molecular weight of 460.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ene-1-sulfonate;tetraphenylphosphanium is sourced from PubChem (CID 87367569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).