sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate

C8H3Cl4NaO3S2 — CID 23694642

IUPACsodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)C(Cl)(Cl)SC2(Cl)Cl.[Na+]
InChIInChI=1S/C8H4Cl4O3S2.Na/c9-7(10)5-2-1-4(17(13,14)15)3-6(5)8(11,12)16-7;/h1-3H,(H,13,14,15);/q;+1/p-1
InChIKeyIFLTVNVVPIWXFH-UHFFFAOYSA-M
MW376.05 g/mol
LogP0.52
Rot. Bonds1

About sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate

sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate (PubChem CID 23694642) has the molecular formula C8H3Cl4NaO3S2 and a molecular weight of 376.05 g/mol. Its IUPAC name is sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate.

Molecular Properties

Compound Namesodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate
PubChem CID23694642
Molecular FormulaC8H3Cl4NaO3S2
Molecular Weight376.05 g/mol
Exact Mass373.82
IUPAC Namesodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)C(Cl)(Cl)SC2(Cl)Cl.[Na+]
InChIInChI=1S/C8H4Cl4O3S2.Na/c9-7(10)5-2-1-4(17(13,14)15)3-6(5)8(11,12)16-7;/h1-3H,(H,13,14,15);/q;+1/p-1
InChIKeyIFLTVNVVPIWXFH-UHFFFAOYSA-M
XLogP0.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.05
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate?
The IUPAC name of sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate (CID 23694642) is sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate.
What is the SMILES notation for sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate?
The canonical SMILES for sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate is O=S(=O)([O-])c1ccc2c(c1)C(Cl)(Cl)SC2(Cl)Cl.[Na+].
What is the InChIKey of sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate?
The InChIKey is IFLTVNVVPIWXFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4Cl4O3S2.Na/c9-7(10)5-2-1-4(17(13,14)15)3-6(5)8(11,12)16-7;/h1-3H,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate?
sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate has a molecular weight of 376.05 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,3,3-tetrachloro-2-benzothiophene-5-sulfonate is sourced from PubChem (CID 23694642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).