sodium 2-(4-aminophenyl)sulfonylethyl sulfate

C8H10NNaO6S2 — CID 23681028

IUPACsodium 2-(4-aminophenyl)sulfonylethyl sulfate
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H11NO6S2.Na/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14;/h1-4H,5-6,9H2,(H,12,13,14);/q;+1/p-1
InChIKeyMTOGIFKZKMRSSI-UHFFFAOYSA-M
MW303.29 g/mol
LogP-3.48
Rot. Bonds5

About sodium 2-(4-aminophenyl)sulfonylethyl sulfate

sodium 2-(4-aminophenyl)sulfonylethyl sulfate (PubChem CID 23681028) has the molecular formula C8H10NNaO6S2 and a molecular weight of 303.29 g/mol. Its IUPAC name is sodium 2-(4-aminophenyl)sulfonylethyl sulfate.

Molecular Properties

Compound Namesodium 2-(4-aminophenyl)sulfonylethyl sulfate
PubChem CID23681028
Molecular FormulaC8H10NNaO6S2
Molecular Weight303.29 g/mol
Exact Mass302.98
IUPAC Namesodium 2-(4-aminophenyl)sulfonylethyl sulfate
SMILESNc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H11NO6S2.Na/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14;/h1-4H,5-6,9H2,(H,12,13,14);/q;+1/p-1
InChIKeyMTOGIFKZKMRSSI-UHFFFAOYSA-M
XLogP-3.48
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-3.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-aminophenyl)sulfonylethyl sulfate?
The IUPAC name of sodium 2-(4-aminophenyl)sulfonylethyl sulfate (CID 23681028) is sodium 2-(4-aminophenyl)sulfonylethyl sulfate.
What is the SMILES notation for sodium 2-(4-aminophenyl)sulfonylethyl sulfate?
The canonical SMILES for sodium 2-(4-aminophenyl)sulfonylethyl sulfate is Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-aminophenyl)sulfonylethyl sulfate?
The InChIKey is MTOGIFKZKMRSSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO6S2.Na/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14;/h1-4H,5-6,9H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(4-aminophenyl)sulfonylethyl sulfate?
sodium 2-(4-aminophenyl)sulfonylethyl sulfate has a molecular weight of 303.29 g/mol, XLogP of -3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-aminophenyl)sulfonylethyl sulfate is sourced from PubChem (CID 23681028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).