sodium;hydride;phenyl 2-aminoethanesulfonate

C8H12NNaO3S — CID 174682158

IUPACsodium;hydride;phenyl 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H11NO3S.Na.H/c9-6-7-13(10,11)12-8-4-2-1-3-5-8;;/h1-5H,6-7,9H2;;/q;+1;-1
InChIKeyFACXGFYKOPCOJX-UHFFFAOYSA-N
MW225.25 g/mol
LogP-2.53
Rot. Bonds4

About sodium;hydride;phenyl 2-aminoethanesulfonate

sodium;hydride;phenyl 2-aminoethanesulfonate (PubChem CID 174682158) has the molecular formula C8H12NNaO3S and a molecular weight of 225.25 g/mol. Its IUPAC name is sodium;hydride;phenyl 2-aminoethanesulfonate.

Molecular Properties

Compound Namesodium;hydride;phenyl 2-aminoethanesulfonate
PubChem CID174682158
Molecular FormulaC8H12NNaO3S
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Namesodium;hydride;phenyl 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H11NO3S.Na.H/c9-6-7-13(10,11)12-8-4-2-1-3-5-8;;/h1-5H,6-7,9H2;;/q;+1;-1
InChIKeyFACXGFYKOPCOJX-UHFFFAOYSA-N
XLogP-2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;hydride;phenyl 2-aminoethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492
ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
phenyl dodecane-1-sulfonate;titanium
CID 174899934
sodium;chlorosulfonyloxybenzene;hydride
CID 174571400
phenyl 2-deuterioethanesulfonate
CID 174539680
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
phenyl 2-diethoxyphosphanylethanesulfonate
CID 90443588
phenyl 5-cyanopentane-1-sulfonate
CID 11459445

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl 2-aminoethanesulfonate?
The IUPAC name of sodium;hydride;phenyl 2-aminoethanesulfonate (CID 174682158) is sodium;hydride;phenyl 2-aminoethanesulfonate.
What is the SMILES notation for sodium;hydride;phenyl 2-aminoethanesulfonate?
The canonical SMILES for sodium;hydride;phenyl 2-aminoethanesulfonate is NCCS(=O)(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl 2-aminoethanesulfonate?
The InChIKey is FACXGFYKOPCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.Na.H/c9-6-7-13(10,11)12-8-4-2-1-3-5-8;;/h1-5H,6-7,9H2;;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl 2-aminoethanesulfonate?
sodium;hydride;phenyl 2-aminoethanesulfonate has a molecular weight of 225.25 g/mol, XLogP of -2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl 2-aminoethanesulfonate is sourced from PubChem (CID 174682158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).