sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate

C8H6NNaO6S3 — CID 23699988

IUPACsodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate
SMILESNS(=O)(=O)c1cc2ccc(OS(=O)(=O)[O-])cc2s1.[Na+]
InChIInChI=1S/C8H7NO6S3.Na/c9-17(10,11)8-3-5-1-2-6(4-7(5)16-8)15-18(12,13)14;/h1-4H,(H2,9,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyYLSJMHLEJNNCFC-UHFFFAOYSA-M
MW331.33 g/mol
LogP-2.61
Rot. Bonds3

About sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate

sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate (PubChem CID 23699988) has the molecular formula C8H6NNaO6S3 and a molecular weight of 331.33 g/mol. Its IUPAC name is sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate.

Molecular Properties

Compound Namesodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate
PubChem CID23699988
Molecular FormulaC8H6NNaO6S3
Molecular Weight331.33 g/mol
Exact Mass330.93
IUPAC Namesodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate
SMILESNS(=O)(=O)c1cc2ccc(OS(=O)(=O)[O-])cc2s1.[Na+]
InChIInChI=1S/C8H7NO6S3.Na/c9-17(10,11)8-3-5-1-2-6(4-7(5)16-8)15-18(12,13)14;/h1-4H,(H2,9,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyYLSJMHLEJNNCFC-UHFFFAOYSA-M
XLogP-2.61
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxybenzo(b)thiophene-2-sulfonamide acetate ester
CID 126061
L 650719
CID 146921
6-Methoxy-1-benzothiophene-2-sulfonamide
CID 13922809
4-Methoxy-1-benzothiophene-2-sulfonamide
CID 13922810
5-Hydroxy-2-sulfamoylbenzo[b]thiophene
CID 13922842
4-Hydroxy-1-benzothiophene-2-sulfonamide
CID 13922899
7-Hydroxy-2-sulfamoylbenzo[b]thiophene
CID 13922901
Disodium;(2-sulfamoyl-1-benzothiophen-6-yl) phosphate
CID 14547488
4-(6-(Methylsulfonyloxy)benzo(b)thiophen-2-yl)phenyl methanesulfonate
CID 13286041
1-Benzothien-4-yl methanesulfonate
CID 1715623
Benzo[b]thiophen-6-yl trifluoromethanesulfonate
CID 46941609
1-Benzothiophen-3-yl fluoromethanesulfonate
CID 89290607

Frequently Asked Questions

What is the IUPAC name of sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate?
The IUPAC name of sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate (CID 23699988) is sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate.
What is the SMILES notation for sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate?
The canonical SMILES for sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate is NS(=O)(=O)c1cc2ccc(OS(=O)(=O)[O-])cc2s1.[Na+].
What is the InChIKey of sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate?
The InChIKey is YLSJMHLEJNNCFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO6S3.Na/c9-17(10,11)8-3-5-1-2-6(4-7(5)16-8)15-18(12,13)14;/h1-4H,(H2,9,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate?
sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate has a molecular weight of 331.33 g/mol, XLogP of -2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-sulfamoyl-1-benzothiophen-6-yl) sulfate is sourced from PubChem (CID 23699988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).