cesium;2-ethynylbenzenesulfonic acid;hydride

C8H7CsO3S — CID 175384860

IUPACcesium;2-ethynylbenzenesulfonic acid;hydride
SMILESC#Cc1ccccc1S(=O)(=O)O.[Cs+].[H-]
InChIInChI=1S/C8H6O3S.Cs.H/c1-2-7-5-3-4-6-8(7)12(9,10)11;;/h1,3-6H,(H,9,10,11);;/q;+1;-1
InChIKeyRLQDOFBTNLYGKY-UHFFFAOYSA-N
MW316.11 g/mol
LogP-1.97
Rot. Bonds1

About cesium;2-ethynylbenzenesulfonic acid;hydride

cesium;2-ethynylbenzenesulfonic acid;hydride (PubChem CID 175384860) has the molecular formula C8H7CsO3S and a molecular weight of 316.11 g/mol. Its IUPAC name is cesium;2-ethynylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecesium;2-ethynylbenzenesulfonic acid;hydride
PubChem CID175384860
Molecular FormulaC8H7CsO3S
Molecular Weight316.11 g/mol
Exact Mass315.92
IUPAC Namecesium;2-ethynylbenzenesulfonic acid;hydride
SMILESC#Cc1ccccc1S(=O)(=O)O.[Cs+].[H-]
InChIInChI=1S/C8H6O3S.Cs.H/c1-2-7-5-3-4-6-8(7)12(9,10)11;;/h1,3-6H,(H,9,10,11);;/q;+1;-1
InChIKeyRLQDOFBTNLYGKY-UHFFFAOYSA-N
XLogP-1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium;2-ethynylbenzenesulfonic acid;hydride?
The IUPAC name of cesium;2-ethynylbenzenesulfonic acid;hydride (CID 175384860) is cesium;2-ethynylbenzenesulfonic acid;hydride.
What is the SMILES notation for cesium;2-ethynylbenzenesulfonic acid;hydride?
The canonical SMILES for cesium;2-ethynylbenzenesulfonic acid;hydride is C#Cc1ccccc1S(=O)(=O)O.[Cs+].[H-].
What is the InChIKey of cesium;2-ethynylbenzenesulfonic acid;hydride?
The InChIKey is RLQDOFBTNLYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S.Cs.H/c1-2-7-5-3-4-6-8(7)12(9,10)11;;/h1,3-6H,(H,9,10,11);;/q;+1;-1.
What are the key properties of cesium;2-ethynylbenzenesulfonic acid;hydride?
cesium;2-ethynylbenzenesulfonic acid;hydride has a molecular weight of 316.11 g/mol, XLogP of -1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;2-ethynylbenzenesulfonic acid;hydride is sourced from PubChem (CID 175384860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).