disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid

C6H11NNa2O3S — CID 174391285

IUPACdisodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc[nH]1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H9NO3S.2Na.2H/c8-11(9,10)5-3-6-2-1-4-7-6;;;;/h1-2,4,7H,3,5H2,(H,8,9,10);;;;/q;2*+1;2*-1
InChIKeySPIKNTPHSZPCRE-UHFFFAOYSA-N
MW223.20 g/mol
LogP-5.32
Rot. Bonds3

About disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid

disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid (PubChem CID 174391285) has the molecular formula C6H11NNa2O3S and a molecular weight of 223.20 g/mol. Its IUPAC name is disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid
PubChem CID174391285
Molecular FormulaC6H11NNa2O3S
Molecular Weight223.20 g/mol
Exact Mass223.03
IUPAC Namedisodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc[nH]1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H9NO3S.2Na.2H/c8-11(9,10)5-3-6-2-1-4-7-6;;;;/h1-2,4,7H,3,5H2,(H,8,9,10);;;;/q;2*+1;2*-1
InChIKeySPIKNTPHSZPCRE-UHFFFAOYSA-N
XLogP-5.32
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-5.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid?
The IUPAC name of disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid (CID 174391285) is disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid.
What is the SMILES notation for disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid?
The canonical SMILES for disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid is O=S(=O)(O)CCc1ccc[nH]1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid?
The InChIKey is SPIKNTPHSZPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S.2Na.2H/c8-11(9,10)5-3-6-2-1-4-7-6;;;;/h1-2,4,7H,3,5H2,(H,8,9,10);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid?
disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid has a molecular weight of 223.20 g/mol, XLogP of -5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;2-(1H-pyrrol-2-yl)ethanesulfonic acid is sourced from PubChem (CID 174391285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).