sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide

C8H11NO9S3 — CID 175381021

IUPACsulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide
SMILESNc1ccc(CCO)cc1S(=O)(=O)OS(=O)(=O)O.O=S=O
InChIInChI=1S/C8H11NO7S2.O2S/c9-7-2-1-6(3-4-10)5-8(7)17(11,12)16-18(13,14)15;1-3-2/h1-2,5,10H,3-4,9H2,(H,13,14,15);
InChIKeySJVMLMREQOMILR-UHFFFAOYSA-N
MW361.38 g/mol
LogP-1.36
Rot. Bonds5

About sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide

sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide (PubChem CID 175381021) has the molecular formula C8H11NO9S3 and a molecular weight of 361.38 g/mol. Its IUPAC name is sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide.

Molecular Properties

Compound Namesulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide
PubChem CID175381021
Molecular FormulaC8H11NO9S3
Molecular Weight361.38 g/mol
Exact Mass360.96
IUPAC Namesulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide
SMILESNc1ccc(CCO)cc1S(=O)(=O)OS(=O)(=O)O.O=S=O
InChIInChI=1S/C8H11NO7S2.O2S/c9-7-2-1-6(3-4-10)5-8(7)17(11,12)16-18(13,14)15;1-3-2/h1-2,5,10H,3-4,9H2,(H,13,14,15);
InChIKeySJVMLMREQOMILR-UHFFFAOYSA-N
XLogP-1.36
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide?
The IUPAC name of sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide (CID 175381021) is sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide.
What is the SMILES notation for sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide?
The canonical SMILES for sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide is Nc1ccc(CCO)cc1S(=O)(=O)OS(=O)(=O)O.O=S=O.
What is the InChIKey of sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide?
The InChIKey is SJVMLMREQOMILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO7S2.O2S/c9-7-2-1-6(3-4-10)5-8(7)17(11,12)16-18(13,14)15;1-3-2/h1-2,5,10H,3-4,9H2,(H,13,14,15);.
What are the key properties of sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide?
sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide has a molecular weight of 361.38 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 2-amino-5-(2-hydroxyethyl)benzenesulfonate;sulfur dioxide is sourced from PubChem (CID 175381021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).