2-amino-3-thiophen-2-ylbenzenesulfonate

C10H8NO3S2- — CID 22376478

IUPAC2-amino-3-thiophen-2-ylbenzenesulfonate
SMILESNc1c(-c2cccs2)cccc1S(=O)(=O)[O-]
InChIInChI=1S/C10H9NO3S2/c11-10-7(8-4-2-6-15-8)3-1-5-9(10)16(12,13)14/h1-6H,11H2,(H,12,13,14)/p-1
InChIKeyZBZQFAWRSGFJIY-UHFFFAOYSA-M
MW254.31 g/mol
LogP1.90
Rot. Bonds2

About 2-amino-3-thiophen-2-ylbenzenesulfonate

2-amino-3-thiophen-2-ylbenzenesulfonate (PubChem CID 22376478) has the molecular formula C10H8NO3S2- and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-amino-3-thiophen-2-ylbenzenesulfonate.

Molecular Properties

Compound Name2-amino-3-thiophen-2-ylbenzenesulfonate
PubChem CID22376478
Molecular FormulaC10H8NO3S2-
Molecular Weight254.31 g/mol
Exact Mass254.00
IUPAC Name2-amino-3-thiophen-2-ylbenzenesulfonate
SMILESNc1c(-c2cccs2)cccc1S(=O)(=O)[O-]
InChIInChI=1S/C10H9NO3S2/c11-10-7(8-4-2-6-15-8)3-1-5-9(10)16(12,13)14/h1-6H,11H2,(H,12,13,14)/p-1
InChIKeyZBZQFAWRSGFJIY-UHFFFAOYSA-M
XLogP1.90
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-3-thiophen-2-ylbenzenesulfonate?
The IUPAC name of 2-amino-3-thiophen-2-ylbenzenesulfonate (CID 22376478) is 2-amino-3-thiophen-2-ylbenzenesulfonate.
What is the SMILES notation for 2-amino-3-thiophen-2-ylbenzenesulfonate?
The canonical SMILES for 2-amino-3-thiophen-2-ylbenzenesulfonate is Nc1c(-c2cccs2)cccc1S(=O)(=O)[O-].
What is the InChIKey of 2-amino-3-thiophen-2-ylbenzenesulfonate?
The InChIKey is ZBZQFAWRSGFJIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO3S2/c11-10-7(8-4-2-6-15-8)3-1-5-9(10)16(12,13)14/h1-6H,11H2,(H,12,13,14)/p-1.
What are the key properties of 2-amino-3-thiophen-2-ylbenzenesulfonate?
2-amino-3-thiophen-2-ylbenzenesulfonate has a molecular weight of 254.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-thiophen-2-ylbenzenesulfonate is sourced from PubChem (CID 22376478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).