sodium;hydride;phenyl propane-1-sulfonate

C9H13NaO3S — CID 174291671

IUPACsodium;hydride;phenyl propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H12O3S.Na.H/c1-2-8-13(10,11)12-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;;/q;+1;-1
InChIKeyWCRKVBUNVKLNQS-UHFFFAOYSA-N
MW224.26 g/mol
LogP-1.08
Rot. Bonds4

About sodium;hydride;phenyl propane-1-sulfonate

sodium;hydride;phenyl propane-1-sulfonate (PubChem CID 174291671) has the molecular formula C9H13NaO3S and a molecular weight of 224.26 g/mol. Its IUPAC name is sodium;hydride;phenyl propane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl propane-1-sulfonate
PubChem CID174291671
Molecular FormulaC9H13NaO3S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Namesodium;hydride;phenyl propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C9H12O3S.Na.H/c1-2-8-13(10,11)12-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;;/q;+1;-1
InChIKeyWCRKVBUNVKLNQS-UHFFFAOYSA-N
XLogP-1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl propane-1-sulfonate?
The IUPAC name of sodium;hydride;phenyl propane-1-sulfonate (CID 174291671) is sodium;hydride;phenyl propane-1-sulfonate.
What is the SMILES notation for sodium;hydride;phenyl propane-1-sulfonate?
The canonical SMILES for sodium;hydride;phenyl propane-1-sulfonate is CCCS(=O)(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl propane-1-sulfonate?
The InChIKey is WCRKVBUNVKLNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.Na.H/c1-2-8-13(10,11)12-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl propane-1-sulfonate?
sodium;hydride;phenyl propane-1-sulfonate has a molecular weight of 224.26 g/mol, XLogP of -1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl propane-1-sulfonate is sourced from PubChem (CID 174291671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).