sodium;(4-aminophenyl) ethanesulfonate;hydride

C8H12NNaO3S — CID 175557796

IUPACsodium;(4-aminophenyl) ethanesulfonate;hydride
SMILESCCS(=O)(=O)Oc1ccc(N)cc1.[H-].[Na+]
InChIInChI=1S/C8H11NO3S.Na.H/c1-2-13(10,11)12-8-5-3-7(9)4-6-8;;/h3-6H,2,9H2,1H3;;/q;+1;-1
InChIKeyJJXWDQWOLYOLFG-UHFFFAOYSA-N
MW225.25 g/mol
LogP-1.89
Rot. Bonds3

About sodium;(4-aminophenyl) ethanesulfonate;hydride

sodium;(4-aminophenyl) ethanesulfonate;hydride (PubChem CID 175557796) has the molecular formula C8H12NNaO3S and a molecular weight of 225.25 g/mol. Its IUPAC name is sodium;(4-aminophenyl) ethanesulfonate;hydride.

Molecular Properties

Compound Namesodium;(4-aminophenyl) ethanesulfonate;hydride
PubChem CID175557796
Molecular FormulaC8H12NNaO3S
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Namesodium;(4-aminophenyl) ethanesulfonate;hydride
SMILESCCS(=O)(=O)Oc1ccc(N)cc1.[H-].[Na+]
InChIInChI=1S/C8H11NO3S.Na.H/c1-2-13(10,11)12-8-5-3-7(9)4-6-8;;/h3-6H,2,9H2,1H3;;/q;+1;-1
InChIKeyJJXWDQWOLYOLFG-UHFFFAOYSA-N
XLogP-1.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze sodium;(4-aminophenyl) ethanesulfonate;hydride 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

(4-bromophenyl) ethanesulfonate
CID 130733749
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
phenyl 2-deuterioethanesulfonate
CID 174539680
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl] ethanesulfonate
CID 175271085
sodium;hydride;(4-nonylphenyl) propane-1-sulfonate
CID 175247982
[4-[(Z)-1-(4-aminophenyl)-2-phenylbut-1-enyl]phenyl] hydrogen sulfate
CID 122463848
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
(4-methoxyphenyl) hydroxymethanesulfonate
CID 140999217
benzene-1,4-diamine;butane
CID 67434753
sodium;4-aminobenzenesulfonamide;hydride
CID 173094657

Frequently Asked Questions

What is the IUPAC name of sodium;(4-aminophenyl) ethanesulfonate;hydride?
The IUPAC name of sodium;(4-aminophenyl) ethanesulfonate;hydride (CID 175557796) is sodium;(4-aminophenyl) ethanesulfonate;hydride.
What is the SMILES notation for sodium;(4-aminophenyl) ethanesulfonate;hydride?
The canonical SMILES for sodium;(4-aminophenyl) ethanesulfonate;hydride is CCS(=O)(=O)Oc1ccc(N)cc1.[H-].[Na+].
What is the InChIKey of sodium;(4-aminophenyl) ethanesulfonate;hydride?
The InChIKey is JJXWDQWOLYOLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.Na.H/c1-2-13(10,11)12-8-5-3-7(9)4-6-8;;/h3-6H,2,9H2,1H3;;/q;+1;-1.
What are the key properties of sodium;(4-aminophenyl) ethanesulfonate;hydride?
sodium;(4-aminophenyl) ethanesulfonate;hydride has a molecular weight of 225.25 g/mol, XLogP of -1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-aminophenyl) ethanesulfonate;hydride is sourced from PubChem (CID 175557796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).