sodium 2-carboxy-1-benzothiophene-3-sulfonate

C9H5NaO5S2 — CID 23714405

IUPACsodium 2-carboxy-1-benzothiophene-3-sulfonate
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H6O5S2.Na/c10-9(11)7-8(16(12,13)14)5-3-1-2-4-6(5)15-7;/h1-4H,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyCVDNOOKQJJRTHD-UHFFFAOYSA-M
MW280.26 g/mol
LogP-1.49
Rot. Bonds2

About sodium 2-carboxy-1-benzothiophene-3-sulfonate

sodium 2-carboxy-1-benzothiophene-3-sulfonate (PubChem CID 23714405) has the molecular formula C9H5NaO5S2 and a molecular weight of 280.26 g/mol. Its IUPAC name is sodium 2-carboxy-1-benzothiophene-3-sulfonate.

Molecular Properties

Compound Namesodium 2-carboxy-1-benzothiophene-3-sulfonate
PubChem CID23714405
Molecular FormulaC9H5NaO5S2
Molecular Weight280.26 g/mol
Exact Mass279.95
IUPAC Namesodium 2-carboxy-1-benzothiophene-3-sulfonate
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C9H6O5S2.Na/c10-9(11)7-8(16(12,13)14)5-3-1-2-4-6(5)15-7;/h1-4H,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyCVDNOOKQJJRTHD-UHFFFAOYSA-M
XLogP-1.49
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[methoxy(methyl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63887566
3-[ethyl(propan-2-yl)sulfamoyl]-1-benzothiophene-2-carboxylic acid
CID 63889346
3-(3-methylbutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889142
3-formyl-1-benzothiophene-2-carboxylic acid
CID 119088454
3-(1,3,4-thiadiazol-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888948
3-(2-cyanoethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888953
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011
3-(cyclobutylmethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63889736
3-(4-hydroxybutan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 83178795
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
3-(3-cyanopropylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888952

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-1-benzothiophene-3-sulfonate?
The IUPAC name of sodium 2-carboxy-1-benzothiophene-3-sulfonate (CID 23714405) is sodium 2-carboxy-1-benzothiophene-3-sulfonate.
What is the SMILES notation for sodium 2-carboxy-1-benzothiophene-3-sulfonate?
The canonical SMILES for sodium 2-carboxy-1-benzothiophene-3-sulfonate is O=C(O)c1sc2ccccc2c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-carboxy-1-benzothiophene-3-sulfonate?
The InChIKey is CVDNOOKQJJRTHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O5S2.Na/c10-9(11)7-8(16(12,13)14)5-3-1-2-4-6(5)15-7;/h1-4H,(H,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-1-benzothiophene-3-sulfonate?
sodium 2-carboxy-1-benzothiophene-3-sulfonate has a molecular weight of 280.26 g/mol, XLogP of -1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-1-benzothiophene-3-sulfonate is sourced from PubChem (CID 23714405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).