2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid

C9H13NO6S2 — CID 87293925

IUPAC2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid
SMILESCc1cc(S(N)(=O)=O)c(CCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H13NO6S2/c1-6-4-8(17(10,12)13)7(2-3-11)9(5-6)18(14,15)16/h4-5,11H,2-3H2,1H3,(H2,10,12,13)(H,14,15,16)
InChIKeyGHABRVQDAMHDFI-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.58
Rot. Bonds4

About 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid

2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid (PubChem CID 87293925) has the molecular formula C9H13NO6S2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid
PubChem CID87293925
Molecular FormulaC9H13NO6S2
Molecular Weight295.34 g/mol
Exact Mass295.02
IUPAC Name2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid
SMILESCc1cc(S(N)(=O)=O)c(CCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H13NO6S2/c1-6-4-8(17(10,12)13)7(2-3-11)9(5-6)18(14,15)16/h4-5,11H,2-3H2,1H3,(H2,10,12,13)(H,14,15,16)
InChIKeyGHABRVQDAMHDFI-UHFFFAOYSA-N
XLogP-0.58
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid (CID 87293925) is 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid is Cc1cc(S(N)(=O)=O)c(CCO)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid?
The InChIKey is GHABRVQDAMHDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6S2/c1-6-4-8(17(10,12)13)7(2-3-11)9(5-6)18(14,15)16/h4-5,11H,2-3H2,1H3,(H2,10,12,13)(H,14,15,16).
What are the key properties of 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid?
2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid has a molecular weight of 295.34 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-methyl-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 87293925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).