2,6-dimethyl-3-sulfamoylbenzenesulfonic acid

C8H11NO5S2 — CID 174875522

IUPAC2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
SMILESCc1ccc(S(N)(=O)=O)c(C)c1S(=O)(=O)O
InChIInChI=1S/C8H11NO5S2/c1-5-3-4-7(15(9,10)11)6(2)8(5)16(12,13)14/h3-4H,1-2H3,(H2,9,10,11)(H,12,13,14)
InChIKeyVFZUYFMRXBIWJE-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.20
Rot. Bonds2

About 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid

2,6-dimethyl-3-sulfamoylbenzenesulfonic acid (PubChem CID 174875522) has the molecular formula C8H11NO5S2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
PubChem CID174875522
Molecular FormulaC8H11NO5S2
Molecular Weight265.31 g/mol
Exact Mass265.01
IUPAC Name2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
SMILESCc1ccc(S(N)(=O)=O)c(C)c1S(=O)(=O)O
InChIInChI=1S/C8H11NO5S2/c1-5-3-4-7(15(9,10)11)6(2)8(5)16(12,13)14/h3-4H,1-2H3,(H2,9,10,11)(H,12,13,14)
InChIKeyVFZUYFMRXBIWJE-UHFFFAOYSA-N
XLogP0.20
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid?
The IUPAC name of 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid (CID 174875522) is 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid.
What is the SMILES notation for 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid?
The canonical SMILES for 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid is Cc1ccc(S(N)(=O)=O)c(C)c1S(=O)(=O)O.
What is the InChIKey of 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid?
The InChIKey is VFZUYFMRXBIWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S2/c1-5-3-4-7(15(9,10)11)6(2)8(5)16(12,13)14/h3-4H,1-2H3,(H2,9,10,11)(H,12,13,14).
What are the key properties of 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid?
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid has a molecular weight of 265.31 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-sulfamoylbenzenesulfonic acid is sourced from PubChem (CID 174875522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).