sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate

C15H17NaO3S — CID 88829241

IUPACsodium 2,3,4-tris(prop-2-enyl)benzenesulfonate
SMILESC=CCc1ccc(S(=O)(=O)[O-])c(CC=C)c1CC=C.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-4-7-12-10-11-15(19(16,17)18)14(9-6-3)13(12)8-5-2;/h4-6,10-11H,1-3,7-9H2,(H,16,17,18);/q;+1/p-1
InChIKeyASSZUIZEBLGQRI-UHFFFAOYSA-M
MW300.36 g/mol
LogP-0.22
Rot. Bonds7

About sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate

sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate (PubChem CID 88829241) has the molecular formula C15H17NaO3S and a molecular weight of 300.36 g/mol. Its IUPAC name is sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2,3,4-tris(prop-2-enyl)benzenesulfonate
PubChem CID88829241
Molecular FormulaC15H17NaO3S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Namesodium 2,3,4-tris(prop-2-enyl)benzenesulfonate
SMILESC=CCc1ccc(S(=O)(=O)[O-])c(CC=C)c1CC=C.[Na+]
InChIInChI=1S/C15H18O3S.Na/c1-4-7-12-10-11-15(19(16,17)18)14(9-6-3)13(12)8-5-2;/h4-6,10-11H,1-3,7-9H2,(H,16,17,18);/q;+1/p-1
InChIKeyASSZUIZEBLGQRI-UHFFFAOYSA-M
XLogP-0.22
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-prop-2-enylbenzenesulfonate;rubidium(1+)
CID 140773324
1,2,3-triethyl-4-prop-2-enylbenzene
CID 18622289
4-[3,4-bis(prop-2-enyl)phenyl]sulfonyl-1,2-bis(prop-2-enyl)benzene
CID 67686702
sodium;benzenesulfonate;2-prop-2-enylphenol
CID 174320644
sodium;naphthalene-1-sulfonate;1-phenyl-2-prop-2-enylbenzene
CID 174496781
sodium 3-ethenyl-2-ethylbenzenesulfonate
CID 88933140
1-[[2,3-bis(prop-2-enyl)phenyl]methyl]-2,3-bis(prop-2-enyl)benzene
CID 70536886
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
4-(4-hydroxyphenyl)sulfonyl-2,3-bis(prop-2-enyl)phenol
CID 22283889
5,6-bis(prop-2-enyl)quinoxaline-2,3-dione
CID 68591592
4-[4-(2,2-dimethylpropyl)pentadec-1-en-4-yl]-2,3-didodecyl-5-hydroxy-6-prop-2-enylbenzenesulfonate;oxotitanium(2+);2,3,4-tridodecylbenzenesulfonate
CID 177252874
phenyl [2,3,4-tris(prop-2-enyl)phenyl] hydrogen phosphate
CID 67292984

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate?
The IUPAC name of sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate (CID 88829241) is sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate.
What is the SMILES notation for sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate?
The canonical SMILES for sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate is C=CCc1ccc(S(=O)(=O)[O-])c(CC=C)c1CC=C.[Na+].
What is the InChIKey of sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate?
The InChIKey is ASSZUIZEBLGQRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3S.Na/c1-4-7-12-10-11-15(19(16,17)18)14(9-6-3)13(12)8-5-2;/h4-6,10-11H,1-3,7-9H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate?
sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate has a molecular weight of 300.36 g/mol, XLogP of -0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate is sourced from PubChem (CID 88829241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).