sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate

C12H15NaO3S — CID 175045433

IUPACsodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccc(CC=C)cc1.[H-].[Na+]
InChIInChI=1S/C12H14O3S.Na.H/c1-3-5-11-6-8-12(9-7-11)16(13,14)15-10-4-2;;/h3-4,6-9H,1-2,5,10H2;;/q;+1;-1
InChIKeyCYJKERPEMZVTBG-UHFFFAOYSA-N
MW262.31 g/mol
LogP-0.58
Rot. Bonds6

About sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate

sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate (PubChem CID 175045433) has the molecular formula C12H15NaO3S and a molecular weight of 262.31 g/mol. Its IUPAC name is sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate.

Molecular Properties

Compound Namesodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate
PubChem CID175045433
Molecular FormulaC12H15NaO3S
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Namesodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccc(CC=C)cc1.[H-].[Na+]
InChIInChI=1S/C12H14O3S.Na.H/c1-3-5-11-6-8-12(9-7-11)16(13,14)15-10-4-2;;/h3-4,6-9H,1-2,5,10H2;;/q;+1;-1
InChIKeyCYJKERPEMZVTBG-UHFFFAOYSA-N
XLogP-0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate?
The IUPAC name of sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate (CID 175045433) is sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate.
What is the SMILES notation for sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate?
The canonical SMILES for sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate is C=CCOS(=O)(=O)c1ccc(CC=C)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate?
The InChIKey is CYJKERPEMZVTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S.Na.H/c1-3-5-11-6-8-12(9-7-11)16(13,14)15-10-4-2;;/h3-4,6-9H,1-2,5,10H2;;/q;+1;-1.
What are the key properties of sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate?
sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate has a molecular weight of 262.31 g/mol, XLogP of -0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate is sourced from PubChem (CID 175045433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).