4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid

C14H17NO6S2 — CID 174671293

IUPAC4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid
SMILESNS(=O)(=O)C1(S(=O)(=O)O)C=CC(c2ccccc2CCO)=CC1
InChIInChI=1S/C14H17NO6S2/c15-22(17,18)14(23(19,20)21)8-5-12(6-9-14)13-4-2-1-3-11(13)7-10-16/h1-6,8,16H,7,9-10H2,(H2,15,17,18)(H,19,20,21)
InChIKeyLOXYPWCQYFOMBZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.44
Rot. Bonds5

About 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid

4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 174671293) has the molecular formula C14H17NO6S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID174671293
Molecular FormulaC14H17NO6S2
Molecular Weight359.43 g/mol
Exact Mass359.05
IUPAC Name4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid
SMILESNS(=O)(=O)C1(S(=O)(=O)O)C=CC(c2ccccc2CCO)=CC1
InChIInChI=1S/C14H17NO6S2/c15-22(17,18)14(23(19,20)21)8-5-12(6-9-14)13-4-2-1-3-11(13)7-10-16/h1-6,8,16H,7,9-10H2,(H2,15,17,18)(H,19,20,21)
InChIKeyLOXYPWCQYFOMBZ-UHFFFAOYSA-N
XLogP0.44
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid (CID 174671293) is 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid is NS(=O)(=O)C1(S(=O)(=O)O)C=CC(c2ccccc2CCO)=CC1.
What is the InChIKey of 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is LOXYPWCQYFOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S2/c15-22(17,18)14(23(19,20)21)8-5-12(6-9-14)13-4-2-1-3-11(13)7-10-16/h1-6,8,16H,7,9-10H2,(H2,15,17,18)(H,19,20,21).
What are the key properties of 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid?
4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 359.43 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)phenyl]-1-sulfamoylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 174671293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).